1-phenylhexa-3,4-dien-1-one

C12H12O — CID 14250330

IUPAC1-phenylhexa-3,4-dien-1-one
SMILESCC=C=CCC(=O)c1ccccc1
InChIInChI=1S/C12H12O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h2,4-9H,10H2,1H3
InChIKeyYFNGTFFKNAHWTG-UHFFFAOYSA-N
MW172.23 g/mol
LogP2.99
Rot. Bonds3

About 1-phenylhexa-3,4-dien-1-one

1-phenylhexa-3,4-dien-1-one (PubChem CID 14250330) has the molecular formula C12H12O and a molecular weight of 172.23 g/mol. Its IUPAC name is 1-phenylhexa-3,4-dien-1-one.

Molecular Properties

Compound Name1-phenylhexa-3,4-dien-1-one
PubChem CID14250330
Molecular FormulaC12H12O
Molecular Weight172.23 g/mol
Exact Mass172.09
IUPAC Name1-phenylhexa-3,4-dien-1-one
SMILESCC=C=CCC(=O)c1ccccc1
InChIInChI=1S/C12H12O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h2,4-9H,10H2,1H3
InChIKeyYFNGTFFKNAHWTG-UHFFFAOYSA-N
XLogP2.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-phenylhexa-3,4-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;hydride;3-oxo-3-phenylpropanal
CID 173206962
(E)-1-phenylhex-3-ene-1,5-dione
CID 15568424
(E)-2-methyl-5-oxo-5-phenylpent-2-enenitrile
CID 15568417
CID 88763605
CID 88763605
(Z)-3-methyl-1-phenylpent-3-en-1-one
CID 101075943
(E)-5-oxo-5-phenylpent-2-enoic acid
CID 23337590
(E)-5-oxo-5-phenylpent-2-enenitrile
CID 15568412
CID 173152165
CID 173152165
1-phenyl(111C)propan-1-one
CID 11159350
(E)-4-(methylamino)-1-phenylpent-3-en-1-one
CID 121007705
N-phenacylacetonitrilium
CID 134891497
diphenylmethanone;1-phenylbut-3-en-1-one
CID 122640182

Frequently Asked Questions

What is the IUPAC name of 1-phenylhexa-3,4-dien-1-one?
The IUPAC name of 1-phenylhexa-3,4-dien-1-one (CID 14250330) is 1-phenylhexa-3,4-dien-1-one.
What is the SMILES notation for 1-phenylhexa-3,4-dien-1-one?
The canonical SMILES for 1-phenylhexa-3,4-dien-1-one is CC=C=CCC(=O)c1ccccc1.
What is the InChIKey of 1-phenylhexa-3,4-dien-1-one?
The InChIKey is YFNGTFFKNAHWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h2,4-9H,10H2,1H3.
What are the key properties of 1-phenylhexa-3,4-dien-1-one?
1-phenylhexa-3,4-dien-1-one has a molecular weight of 172.23 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylhexa-3,4-dien-1-one is sourced from PubChem (CID 14250330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).