6-Methylheptan-3-ol
PubChem CID: 86783
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| Compound Synonyms | 6-Methylheptan-3-ol, 6-Methyl-3-heptanol, 18720-66-6, 3-Heptanol, 6-methyl-, EINECS 242-532-8, DTXSID50864851, 2-Methyl-5-heptanol, 3-Heptanol,6-methyl-, ETHYLISOPENTYLCARBINOL, SCHEMBL108677, MNBIBGDICHMQFN-UHFFFAOYSA-, DTXCID50813324, CHEBI:186745, 6-Methyl-3-heptanol, AldrichCPR, LMFA05000482, MFCD00046682, AKOS009157808, SB85086, DB-044636, CS-0215618, NS00048798, EN300-267007, Z838962512, InChI=1/C8H18O/c1-4-8(9)6-5-7(2)3/h7-9H,4-6H2,1-3H3, 242-532-8 |
|---|---|
| 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)C))))O |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 59.6 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-methylheptan-3-ol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H18O |
| Inchi Key | MNBIBGDICHMQFN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 6-methyc3-heptanol, 6-methyl-3-heptanol, 6-methylheptan-3-01, 6-methyli3-heptanol |
| Esol Class | Very soluble |
| Functional Groups | CO |
| Compound Name | 6-Methylheptan-3-ol |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H18O/c1-4-8(9)6-5-7(2)3/h7-9H,4-6H2,1-3H3 |
| Smiles | CCC(CCC(C)C)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 Aloysia Citriodora (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700698 - 2. Outgoing r'ship
FOUND_INto/from Clinopodium Serpyllifolium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698120 - 3. Outgoing r'ship
FOUND_INto/from Origanum Majorana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698283 - 4. Outgoing r'ship
FOUND_INto/from Origanum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698253 - 5. Outgoing r'ship
FOUND_INto/from Satureja Hortensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698761 - 6. Outgoing r'ship
FOUND_INto/from Thymbra Capitata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698524 - 7. Outgoing r'ship
FOUND_INto/from Thymus Praecox (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700624 - 8. Outgoing r'ship
FOUND_INto/from Ziziphora Clinopodioides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9697934