(3E)-3-[(Z)-3-hydroxy-2-methylprop-1-enyl]-5-methylhexa-3,5-dien-2-one

C11H16O2 — CID 89169252

IUPAC(3E)-3-[(Z)-3-hydroxy-2-methylprop-1-enyl]-5-methylhexa-3,5-dien-2-one
SMILESC=C(C)/C=C(\C=C(\C)CO)C(C)=O
InChIInChI=1S/C11H16O2/c1-8(2)5-11(10(4)13)6-9(3)7-12/h5-6,12H,1,7H2,2-4H3/b9-6-,11-5+
InChIKeyBFQWXLZPXKGPKF-YHJPOJEASA-N
MW180.25 g/mol
LogP2.02
Rot. Bonds4

About (3E)-3-[(Z)-3-hydroxy-2-methylprop-1-enyl]-5-methylhexa-3,5-dien-2-one

(3E)-3-[(Z)-3-hydroxy-2-methylprop-1-enyl]-5-methylhexa-3,5-dien-2-one (PubChem CID 89169252) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (3E)-3-[(Z)-3-hydroxy-2-methylprop-1-enyl]-5-methylhexa-3,5-dien-2-one.

Molecular Properties

Compound Name(3E)-3-[(Z)-3-hydroxy-2-methylprop-1-enyl]-5-methylhexa-3,5-dien-2-one
PubChem CID89169252
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(3E)-3-[(Z)-3-hydroxy-2-methylprop-1-enyl]-5-methylhexa-3,5-dien-2-one
SMILESC=C(C)/C=C(\C=C(\C)CO)C(C)=O
InChIInChI=1S/C11H16O2/c1-8(2)5-11(10(4)13)6-9(3)7-12/h5-6,12H,1,7H2,2-4H3/b9-6-,11-5+
InChIKeyBFQWXLZPXKGPKF-YHJPOJEASA-N
XLogP2.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3E)-3-[(Z)-3-hydroxy-2-methylprop-1-enyl]-5-methylhexa-3,5-dien-2-one 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 (3E)-3-[(Z)-3-hydroxy-2-methylprop-1-enyl]-5-methylhexa-3,5-dien-2-one?
The IUPAC name of (3E)-3-[(Z)-3-hydroxy-2-methylprop-1-enyl]-5-methylhexa-3,5-dien-2-one (CID 89169252) is (3E)-3-[(Z)-3-hydroxy-2-methylprop-1-enyl]-5-methylhexa-3,5-dien-2-one.
What is the SMILES notation for (3E)-3-[(Z)-3-hydroxy-2-methylprop-1-enyl]-5-methylhexa-3,5-dien-2-one?
The canonical SMILES for (3E)-3-[(Z)-3-hydroxy-2-methylprop-1-enyl]-5-methylhexa-3,5-dien-2-one is C=C(C)/C=C(\C=C(\C)CO)C(C)=O.
What is the InChIKey of (3E)-3-[(Z)-3-hydroxy-2-methylprop-1-enyl]-5-methylhexa-3,5-dien-2-one?
The InChIKey is BFQWXLZPXKGPKF-YHJPOJEASA-N. The full InChI is InChI=1S/C11H16O2/c1-8(2)5-11(10(4)13)6-9(3)7-12/h5-6,12H,1,7H2,2-4H3/b9-6-,11-5+.
What are the key properties of (3E)-3-[(Z)-3-hydroxy-2-methylprop-1-enyl]-5-methylhexa-3,5-dien-2-one?
(3E)-3-[(Z)-3-hydroxy-2-methylprop-1-enyl]-5-methylhexa-3,5-dien-2-one has a molecular weight of 180.25 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(Z)-3-hydroxy-2-methylprop-1-enyl]-5-methylhexa-3,5-dien-2-one is sourced from PubChem (CID 89169252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).