4-Methyl-3-heptanol
PubChem CID: 26989
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| Compound Synonyms | 4-Methyl-3-heptanol, 14979-39-6, 4-Methylheptan-3-ol, 3-HEPTANOL, 4-METHYL-, Caswell No. 570A, EINECS 239-058-9, NSC 93808, EPA Pesticide Chemical Code 571200, BRN 1733008, DTXSID0041519, UNII-L4RU749510, 4-Methyl-5-heptanol, NSC-93808, L4RU749510, 4-Methyl-3-Heptanol, Erythro + Threo, DTXCID8021519, NSC93808, MFCD00004568, 4-methyl-heptan-3-ol, SCHEMBL276456, CHEMBL3184526, 3-Heptanol, 4-methyl- (VAN), 3-Heptanol, 4-methyl- (VAN8C, Tox21_300692, AKOS009159273, 4-Methyl-3-heptanol, threo + erythro, 3-Heptanol, 4-methyl-(VAN) (8CI), NCGC00248142-01, NCGC00254600-01, AS-57601, CAS-14979-39-6, CS-0447063, NS00024898, 3-Heptanol, 4-methyl-(VAN) (8CI)(9CI), G77269, Q27282706 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty alcohols |
| Deep Smiles | CCCCCCC))O))C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 61.6 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methylheptan-3-ol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H18O |
| Inchi Key | BKQICAFAUMRYLZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 4-methyl-3-heptanol |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | 4-Methyl-3-heptanol |
| Exact Mass | 130.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 130.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 130.229 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H18O/c1-4-6-7(3)8(9)5-2/h7-9H,4-6H2,1-3H3 |
| Smiles | CCCC(C)C(CC)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Longifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700564