heptan-1-ol

C7H16O — CID 8129

IUPACheptan-1-ol
SMILESCCCCCCCO
InChIInChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3
InChIKeyBBMCTIGTTCKYKF-UHFFFAOYSA-N
MW116.20 g/mol
LogP1.95
Rot. Bonds5

About heptan-1-ol

heptan-1-ol (PubChem CID 8129) has the molecular formula C7H16O and a molecular weight of 116.20 g/mol. Its IUPAC name is heptan-1-ol.

Molecular Properties

Compound Nameheptan-1-ol
PubChem CID8129
Molecular FormulaC7H16O
Molecular Weight116.20 g/mol
Exact Mass116.12
IUPAC Nameheptan-1-ol
SMILESCCCCCCCO
InChIInChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3
InChIKeyBBMCTIGTTCKYKF-UHFFFAOYSA-N
XLogP1.95
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.20
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze heptan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of heptan-1-ol?
The IUPAC name of heptan-1-ol (CID 8129) is heptan-1-ol.
What is the SMILES notation for heptan-1-ol?
The canonical SMILES for heptan-1-ol is CCCCCCCO.
What is the InChIKey of heptan-1-ol?
The InChIKey is BBMCTIGTTCKYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3.
What are the key properties of heptan-1-ol?
heptan-1-ol has a molecular weight of 116.20 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-1-ol is sourced from PubChem (CID 8129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).