4-methylpent-4-ene-1,3-diol

C6H12O2 — CID 13327314

IUPAC4-methylpent-4-ene-1,3-diol
SMILESC=C(C)C(O)CCO
InChIInChI=1S/C6H12O2/c1-5(2)6(8)3-4-7/h6-8H,1,3-4H2,2H3
InChIKeyBZQZWOYZOVQJLT-UHFFFAOYSA-N
MW116.16 g/mol
LogP0.31
Rot. Bonds3

About 4-methylpent-4-ene-1,3-diol

4-methylpent-4-ene-1,3-diol (PubChem CID 13327314) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is 4-methylpent-4-ene-1,3-diol.

Molecular Properties

Compound Name4-methylpent-4-ene-1,3-diol
PubChem CID13327314
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Name4-methylpent-4-ene-1,3-diol
SMILESC=C(C)C(O)CCO
InChIInChI=1S/C6H12O2/c1-5(2)6(8)3-4-7/h6-8H,1,3-4H2,2H3
InChIKeyBZQZWOYZOVQJLT-UHFFFAOYSA-N
XLogP0.31
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-methylpent-4-ene-1,3-diol 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-methylpent-4-ene-1,3-diol?
The IUPAC name of 4-methylpent-4-ene-1,3-diol (CID 13327314) is 4-methylpent-4-ene-1,3-diol.
What is the SMILES notation for 4-methylpent-4-ene-1,3-diol?
The canonical SMILES for 4-methylpent-4-ene-1,3-diol is C=C(C)C(O)CCO.
What is the InChIKey of 4-methylpent-4-ene-1,3-diol?
The InChIKey is BZQZWOYZOVQJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2/c1-5(2)6(8)3-4-7/h6-8H,1,3-4H2,2H3.
What are the key properties of 4-methylpent-4-ene-1,3-diol?
4-methylpent-4-ene-1,3-diol has a molecular weight of 116.16 g/mol, XLogP of 0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpent-4-ene-1,3-diol is sourced from PubChem (CID 13327314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).