Hydroxyisohexyl 3-cyclohexene carboxaldehyde
PubChem CID: 91604
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| Compound Synonyms | Lyral, 31906-04-4, 4-(4-Hydroxy-4-methylpentyl)cyclohex-3-enecarbaldehyde, 4-(4-Hydroxy-4-methylpentyl)-3-cyclohexene-1-carboxaldehyde, 4-(4-hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbaldehyde, hydroxyisohexyl 3-cyclohexene carboxaldehyde, 3-Cyclohexene-1-carboxaldehyde, 4-(4-hydroxy-4-methylpentyl)-, Liral, EINECS 250-863-4, QUE43B9Z2Q, BRN 2046455, DTXSID1027970, DTXCID607970, 4-(4-Hydroxy-4-methylpentyl)-cyclohex-3-enecarbaldehyde, UNII-QUE43B9Z2Q, 4-(4-Hydroxy-4-methylpentyl)-3-cyclohexene-1-carboxaldehyde, 4-(4-Hydroxy-4-methylpentyl)-3-cyclohexenecarboxaldehyde, 4-(4-Methyl-4-hydroxyamyl)cyclohex-3-ene carboxaldehyde, Landolal, Liral, MFCD00019423, SCHEMBL112060, CHEMBL3182066, Lyral pound notmixture of isomers, DTXSID901052281, BCP31112, GBA90604, Tox21_200394, AKOS015918009, FS-4825, HY-W035214, NCGC00248589-01, NCGC00257948-01, CAS-31906-04-4, DB-068548, Hydroxyisohexyl 3-cyclohexene-carboxaldehyde, CS-0085252, NS00012642, C74637, Q5955634, HYDROXYISOHEXYL 3-CYCLOHEXENE CARBOXALDEHYDE [INCI], Lyral, 4-(4-Hydroxy-4-methylpentyl)-3-cyclohexene-1-carboxaldehyde, 4-(4-Hydroxy-4-methylpentyl)cyclohex-3-enecarbaldehyde,mixture of isomers, 4-(4-Hydroxy-4-methylpentyl)-3-cyclohexene-1-carboxaldehyde (mixture of isomers), 4-(4-Hydroxy-4-methylpentyl)-3-cyclohexene-1-carboxaldehyde 2000 microg/mL in Methanol, 130066-44-3, Hydroxyisohexyl 3-cyclohexene carboxaldehyde, 4-(4-Hydroxy-4-methylpentyl)cyclohex-3-enecarbaldehyde, 4-(4-Hydroxy-4-methylpentyl)-3-cyclohexene-1-carboxaldehyde |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | O=CCCCC=CC6))CCCCO)C)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 241.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(4-hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H22O2 |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | ORMHZBNNECIKOH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | lyral |
| Esol Class | Very soluble |
| Functional Groups | CC=C(C)C, CC=O, CO |
| Compound Name | Hydroxyisohexyl 3-cyclohexene carboxaldehyde |
| Exact Mass | 210.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 210.31 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H22O2/c1-13(2,15)9-3-4-11-5-7-12(10-14)8-6-11/h5,10,12,15H,3-4,6-9H2,1-2H3 |
| Smiles | CC(C)(CCCC1=CCC(CC1)C=O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699865 - 2. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700989 - 3. Outgoing r'ship
FOUND_INto/from Mentha Piperita (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699865 - 4. Outgoing r'ship
FOUND_INto/from Origanum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699865 - 5. Outgoing r'ship
FOUND_INto/from Orthosiphon Thymiflorus (Plant) Rel Props:Reference:ISBN:9770972795006 - 6. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700989 - 7. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700989 - 8. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699865