1-Formyl-4-hydroxymethylcyclohexane
PubChem CID: 523023
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| Compound Synonyms | 92385-32-5, 4-(hydroxymethyl)cyclohexanecarboxaldehyde, 1-Formyl-4-hydroxymethylcyclohexane, 4-(hydroxymethyl)cyclohexane-1-carbaldehyde, 4-(Hydroxymethyl)cyclohexanecarbaldehyde, Cyclohexanecarboxaldehyde, 4-(hydroxymethyl)-, MFCD24677084, SCHEMBL2920338, SCHEMBL8448846, SCHEMBL14933706, ZMVNSYYBXALPII-UHFFFAOYSA-N, ZMVNSYYBXALPII-ZKCHVHJHSA-N, AKOS037645970, AS-65296, SY285041, 4-(Hydroxymethyl)cyclohexanecarbaldehyde #, trans-4-hydroxymethylcyclohexanecarbaldehyde, 4-(hydroxymethyl)-cyclohexane-carboxaldehyde, D93138, EN300-26275768 |
|---|---|
| Ghose Rule | False |
| 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 | OCCCCCCC6))C=O |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 104.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(hydroxymethyl)cyclohexane-1-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H14O2 |
| Scaffold Graph Node Bond Level | C1CCCCC1 |
| Inchi Key | ZMVNSYYBXALPII-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 4-(hydroxymethyl)- cyclohexanecarboxaldehyde |
| Esol Class | Very soluble |
| Functional Groups | CC=O, CO |
| Compound Name | 1-Formyl-4-hydroxymethylcyclohexane |
| Exact Mass | 142.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 142.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 142.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H14O2/c9-5-7-1-2-8(6-10)4-3-7/h5,7-8,10H,1-4,6H2 |
| Smiles | C1CC(CCC1CO)C=O |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Jatropha Curcas (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886965