(3Z,5Z)-5-(4-acetylphenyl)-3-[(1Z)-buta-1,3-dienyl]-4-methylocta-3,5-dien-2-one

C21H24O2 — CID 167131881

IUPAC(3Z,5Z)-5-(4-acetylphenyl)-3-[(1Z)-buta-1,3-dienyl]-4-methylocta-3,5-dien-2-one
SMILESC=C/C=C\C(C(C)=O)=C(C)\C(=C/CC)c1ccc(C(C)=O)cc1
InChIInChI=1S/C21H24O2/c1-6-8-10-20(17(5)23)15(3)21(9-7-2)19-13-11-18(12-14-19)16(4)22/h6,8-14H,1,7H2,2-5H3/b10-8-,20-15-,21-9-
InChIKeyWEOWRZSZLKTFNY-KEBYEJNJSA-N
MW308.42 g/mol
LogP5.33
Rot. Bonds7

About (3Z,5Z)-5-(4-acetylphenyl)-3-[(1Z)-buta-1,3-dienyl]-4-methylocta-3,5-dien-2-one

(3Z,5Z)-5-(4-acetylphenyl)-3-[(1Z)-buta-1,3-dienyl]-4-methylocta-3,5-dien-2-one (PubChem CID 167131881) has the molecular formula C21H24O2 and a molecular weight of 308.42 g/mol. Its IUPAC name is (3Z,5Z)-5-(4-acetylphenyl)-3-[(1Z)-buta-1,3-dienyl]-4-methylocta-3,5-dien-2-one.

Molecular Properties

Compound Name(3Z,5Z)-5-(4-acetylphenyl)-3-[(1Z)-buta-1,3-dienyl]-4-methylocta-3,5-dien-2-one
PubChem CID167131881
Molecular FormulaC21H24O2
Molecular Weight308.42 g/mol
Exact Mass308.18
IUPAC Name(3Z,5Z)-5-(4-acetylphenyl)-3-[(1Z)-buta-1,3-dienyl]-4-methylocta-3,5-dien-2-one
SMILESC=C/C=C\C(C(C)=O)=C(C)\C(=C/CC)c1ccc(C(C)=O)cc1
InChIInChI=1S/C21H24O2/c1-6-8-10-20(17(5)23)15(3)21(9-7-2)19-13-11-18(12-14-19)16(4)22/h6,8-14H,1,7H2,2-5H3/b10-8-,20-15-,21-9-
InChIKeyWEOWRZSZLKTFNY-KEBYEJNJSA-N
XLogP5.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.42
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3Z,5Z)-5-(4-acetylphenyl)-3-[(1Z)-buta-1,3-dienyl]-4-methylocta-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 (3Z,5Z)-5-(4-acetylphenyl)-3-[(1Z)-buta-1,3-dienyl]-4-methylocta-3,5-dien-2-one?
The IUPAC name of (3Z,5Z)-5-(4-acetylphenyl)-3-[(1Z)-buta-1,3-dienyl]-4-methylocta-3,5-dien-2-one (CID 167131881) is (3Z,5Z)-5-(4-acetylphenyl)-3-[(1Z)-buta-1,3-dienyl]-4-methylocta-3,5-dien-2-one.
What is the SMILES notation for (3Z,5Z)-5-(4-acetylphenyl)-3-[(1Z)-buta-1,3-dienyl]-4-methylocta-3,5-dien-2-one?
The canonical SMILES for (3Z,5Z)-5-(4-acetylphenyl)-3-[(1Z)-buta-1,3-dienyl]-4-methylocta-3,5-dien-2-one is C=C/C=C\C(C(C)=O)=C(C)\C(=C/CC)c1ccc(C(C)=O)cc1.
What is the InChIKey of (3Z,5Z)-5-(4-acetylphenyl)-3-[(1Z)-buta-1,3-dienyl]-4-methylocta-3,5-dien-2-one?
The InChIKey is WEOWRZSZLKTFNY-KEBYEJNJSA-N. The full InChI is InChI=1S/C21H24O2/c1-6-8-10-20(17(5)23)15(3)21(9-7-2)19-13-11-18(12-14-19)16(4)22/h6,8-14H,1,7H2,2-5H3/b10-8-,20-15-,21-9-.
What are the key properties of (3Z,5Z)-5-(4-acetylphenyl)-3-[(1Z)-buta-1,3-dienyl]-4-methylocta-3,5-dien-2-one?
(3Z,5Z)-5-(4-acetylphenyl)-3-[(1Z)-buta-1,3-dienyl]-4-methylocta-3,5-dien-2-one has a molecular weight of 308.42 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-5-(4-acetylphenyl)-3-[(1Z)-buta-1,3-dienyl]-4-methylocta-3,5-dien-2-one is sourced from PubChem (CID 167131881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).