octa-1,5,7-trien-3-ol

C8H12O — CID 57193976

IUPACocta-1,5,7-trien-3-ol
SMILESC=CC=CCC(O)C=C
InChIInChI=1S/C8H12O/c1-3-5-6-7-8(9)4-2/h3-6,8-9H,1-2,7H2
InChIKeyVDZVLUMVRXPKNF-UHFFFAOYSA-N
MW124.18 g/mol
LogP1.67
Rot. Bonds4

About octa-1,5,7-trien-3-ol

octa-1,5,7-trien-3-ol (PubChem CID 57193976) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is octa-1,5,7-trien-3-ol.

Molecular Properties

Compound Nameocta-1,5,7-trien-3-ol
PubChem CID57193976
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Nameocta-1,5,7-trien-3-ol
SMILESC=CC=CCC(O)C=C
InChIInChI=1S/C8H12O/c1-3-5-6-7-8(9)4-2/h3-6,8-9H,1-2,7H2
InChIKeyVDZVLUMVRXPKNF-UHFFFAOYSA-N
XLogP1.67
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze octa-1,5,7-trien-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 octa-1,5,7-trien-3-ol?
The IUPAC name of octa-1,5,7-trien-3-ol (CID 57193976) is octa-1,5,7-trien-3-ol.
What is the SMILES notation for octa-1,5,7-trien-3-ol?
The canonical SMILES for octa-1,5,7-trien-3-ol is C=CC=CCC(O)C=C.
What is the InChIKey of octa-1,5,7-trien-3-ol?
The InChIKey is VDZVLUMVRXPKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O/c1-3-5-6-7-8(9)4-2/h3-6,8-9H,1-2,7H2.
What are the key properties of octa-1,5,7-trien-3-ol?
octa-1,5,7-trien-3-ol has a molecular weight of 124.18 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octa-1,5,7-trien-3-ol is sourced from PubChem (CID 57193976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).