(2E)-2-methyl-1-phenylpenta-2,4-dien-1-one

C12H12O — CID 134395022

IUPAC(2E)-2-methyl-1-phenylpenta-2,4-dien-1-one
SMILESC=C/C=C(\C)C(=O)c1ccccc1
InChIInChI=1S/C12H12O/c1-3-7-10(2)12(13)11-8-5-4-6-9-11/h3-9H,1H2,2H3/b10-7+
InChIKeyFWBCNWULSUVDTC-JXMROGBWSA-N
MW172.23 g/mol
LogP3.00
Rot. Bonds3

About (2E)-2-methyl-1-phenylpenta-2,4-dien-1-one

(2E)-2-methyl-1-phenylpenta-2,4-dien-1-one (PubChem CID 134395022) has the molecular formula C12H12O and a molecular weight of 172.23 g/mol. Its IUPAC name is (2E)-2-methyl-1-phenylpenta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E)-2-methyl-1-phenylpenta-2,4-dien-1-one
PubChem CID134395022
Molecular FormulaC12H12O
Molecular Weight172.23 g/mol
Exact Mass172.09
IUPAC Name(2E)-2-methyl-1-phenylpenta-2,4-dien-1-one
SMILESC=C/C=C(\C)C(=O)c1ccccc1
InChIInChI=1S/C12H12O/c1-3-7-10(2)12(13)11-8-5-4-6-9-11/h3-9H,1H2,2H3/b10-7+
InChIKeyFWBCNWULSUVDTC-JXMROGBWSA-N
XLogP3.00
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 ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E,4Z)-2-methyl-1-phenylhexa-2,4-dien-1-one
CID 155076161
2-(dimethylamino)-1-phenylpenta-2,4-dien-1-one
CID 173287666
(2E,4E,6E,8Z)-2,6-dimethyl-1-phenyl-4-prop-2-enylideneundeca-2,6,8,10-tetraene-1,5-dione
CID 146535524
(2Z)-2-benzoylpenta-2,4-dienethial
CID 146179532
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
2-methyl-1-phenylpent-2-en-1-one
CID 130638834
[(1Z)-1-phenylbuta-1,3-dienyl] acetate
CID 141420834
1,2-diphenylethane-1,2-dione;ethenyl(trimethyl)azanium;bromide
CID 174526746
[(Z)-2-methyl-3-oxo-3-phenylprop-1-enyl] acetate
CID 10488404
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
1,2-diphenylethane-1,2-dione;iron
CID 70488368

Frequently Asked Questions

What is the IUPAC name of (2E)-2-methyl-1-phenylpenta-2,4-dien-1-one?
The IUPAC name of (2E)-2-methyl-1-phenylpenta-2,4-dien-1-one (CID 134395022) is (2E)-2-methyl-1-phenylpenta-2,4-dien-1-one.
What is the SMILES notation for (2E)-2-methyl-1-phenylpenta-2,4-dien-1-one?
The canonical SMILES for (2E)-2-methyl-1-phenylpenta-2,4-dien-1-one is C=C/C=C(\C)C(=O)c1ccccc1.
What is the InChIKey of (2E)-2-methyl-1-phenylpenta-2,4-dien-1-one?
The InChIKey is FWBCNWULSUVDTC-JXMROGBWSA-N. The full InChI is InChI=1S/C12H12O/c1-3-7-10(2)12(13)11-8-5-4-6-9-11/h3-9H,1H2,2H3/b10-7+.
What are the key properties of (2E)-2-methyl-1-phenylpenta-2,4-dien-1-one?
(2E)-2-methyl-1-phenylpenta-2,4-dien-1-one has a molecular weight of 172.23 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-methyl-1-phenylpenta-2,4-dien-1-one is sourced from PubChem (CID 134395022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).