4-methylhexa-4,5-dien-3-ol

C7H12O — CID 12651497

IUPAC4-methylhexa-4,5-dien-3-ol
SMILESC=C=C(C)C(O)CC
InChIInChI=1S/C7H12O/c1-4-6(3)7(8)5-2/h7-8H,1,5H2,2-3H3
InChIKeyGAIQDSZXONOUMB-UHFFFAOYSA-N
MW112.17 g/mol
LogP1.49
Rot. Bonds2

About 4-methylhexa-4,5-dien-3-ol

4-methylhexa-4,5-dien-3-ol (PubChem CID 12651497) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is 4-methylhexa-4,5-dien-3-ol.

Molecular Properties

Compound Name4-methylhexa-4,5-dien-3-ol
PubChem CID12651497
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Name4-methylhexa-4,5-dien-3-ol
SMILESC=C=C(C)C(O)CC
InChIInChI=1S/C7H12O/c1-4-6(3)7(8)5-2/h7-8H,1,5H2,2-3H3
InChIKeyGAIQDSZXONOUMB-UHFFFAOYSA-N
XLogP1.49
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.17
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 4-methylhexa-4,5-dien-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 4-methylhexa-4,5-dien-3-ol?
The IUPAC name of 4-methylhexa-4,5-dien-3-ol (CID 12651497) is 4-methylhexa-4,5-dien-3-ol.
What is the SMILES notation for 4-methylhexa-4,5-dien-3-ol?
The canonical SMILES for 4-methylhexa-4,5-dien-3-ol is C=C=C(C)C(O)CC.
What is the InChIKey of 4-methylhexa-4,5-dien-3-ol?
The InChIKey is GAIQDSZXONOUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O/c1-4-6(3)7(8)5-2/h7-8H,1,5H2,2-3H3.
What are the key properties of 4-methylhexa-4,5-dien-3-ol?
4-methylhexa-4,5-dien-3-ol has a molecular weight of 112.17 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylhexa-4,5-dien-3-ol is sourced from PubChem (CID 12651497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).