octan-3-ol

C8H18O — CID 11527

IUPACoctan-3-ol
SMILESCCCCCC(O)CC
InChIInChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3
InChIKeyNMRPBPVERJPACX-UHFFFAOYSA-N
MW130.23 g/mol
LogP2.34
Rot. Bonds5

About octan-3-ol

octan-3-ol (PubChem CID 11527) has the molecular formula C8H18O and a molecular weight of 130.23 g/mol. Its IUPAC name is octan-3-ol.

Molecular Properties

Compound Nameoctan-3-ol
PubChem CID11527
Molecular FormulaC8H18O
Molecular Weight130.23 g/mol
Exact Mass130.14
IUPAC Nameoctan-3-ol
SMILESCCCCCC(O)CC
InChIInChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3
InChIKeyNMRPBPVERJPACX-UHFFFAOYSA-N
XLogP2.34
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.23
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze octan-3-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 octan-3-ol?
The IUPAC name of octan-3-ol (CID 11527) is octan-3-ol.
What is the SMILES notation for octan-3-ol?
The canonical SMILES for octan-3-ol is CCCCCC(O)CC.
What is the InChIKey of octan-3-ol?
The InChIKey is NMRPBPVERJPACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3.
What are the key properties of octan-3-ol?
octan-3-ol has a molecular weight of 130.23 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octan-3-ol is sourced from PubChem (CID 11527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).