4-Heptanol
PubChem CID: 11513
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| Compound Synonyms | 4-HEPTANOL, 589-55-9, Heptan-4-ol, Dipropylcarbinol, 4-Heptyl Alcohol, di-n-Propylcarbinol, Heptanol-4, UNII-YG7B8091BP, n-Heptan-4-ol, YG7B8091BP, NSC 8695, NSC-8695, CH3(CH2)2CHOH(CH2)2CH3, EINECS 209-651-7, MFCD00021934, DTXSID1060429, YVBCULSIZWMTFY-UHFFFAOYSA-, Heptan4ol, NSC8695, 4-?Heptanol, SCHEMBL22249, DTXCID6042492, CHEBI:165516, LMFA05000484, AKOS000249481, BS-23251, SY050912, CS-0132313, H0036, NS00034048, H10221 |
|---|---|
| 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 |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 37.7 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | heptan-4-ol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H16O |
| Inchi Key | YVBCULSIZWMTFY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 4-heptanol |
| Esol Class | Very soluble |
| Functional Groups | CO |
| Compound Name | 4-Heptanol |
| Exact Mass | 116.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 116.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 116.2 |
| 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/C7H16O/c1-3-5-7(8)6-4-2/h7-8H,3-6H2,1-2H3 |
| Smiles | CCCC(CCC)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 Capillipedium Parviflorum (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Reference:ISBN:9788172361150 - 3. Outgoing r'ship
FOUND_INto/from Murraya Koenigii (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700063