(1E,4E)-2-methyl-1-phenylhexa-1,4-dien-3-one

C13H14O — CID 11355910

IUPAC(1E,4E)-2-methyl-1-phenylhexa-1,4-dien-3-one
SMILESC/C=C/C(=O)/C(C)=C/c1ccccc1
InChIInChI=1S/C13H14O/c1-3-7-13(14)11(2)10-12-8-5-4-6-9-12/h3-10H,1-2H3/b7-3+,11-10+
InChIKeyOFXFORQZLRYINW-LRPGZYIXSA-N
MW186.25 g/mol
LogP3.24
Rot. Bonds3

About (1E,4E)-2-methyl-1-phenylhexa-1,4-dien-3-one

(1E,4E)-2-methyl-1-phenylhexa-1,4-dien-3-one (PubChem CID 11355910) has the molecular formula C13H14O and a molecular weight of 186.25 g/mol. Its IUPAC name is (1E,4E)-2-methyl-1-phenylhexa-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-2-methyl-1-phenylhexa-1,4-dien-3-one
PubChem CID11355910
Molecular FormulaC13H14O
Molecular Weight186.25 g/mol
Exact Mass186.10
IUPAC Name(1E,4E)-2-methyl-1-phenylhexa-1,4-dien-3-one
SMILESC/C=C/C(=O)/C(C)=C/c1ccccc1
InChIInChI=1S/C13H14O/c1-3-7-13(14)11(2)10-12-8-5-4-6-9-12/h3-10H,1-2H3/b7-3+,11-10+
InChIKeyOFXFORQZLRYINW-LRPGZYIXSA-N
XLogP3.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-methyl-3-phenylprop-2-enoyl chloride
CID 5355069
(E)-3-methyl-2-oxo-4-phenylbut-3-enoic acid
CID 15110556
zinc bis((E)-2-methyl-3-phenylprop-2-enoate)
CID 19869367
(1E,4Z)-2-methyl-5-(3-nitrophenyl)-1-phenylpenta-1,4-dien-3-one
CID 92900023
(E)-2-methyl-3-phenyl-1-trimethylsilylprop-2-en-1-one
CID 6394466
(E)-N,N,2-trimethyl-3-phenylprop-2-enamide
CID 6372631
(Z)-2-methyl-N-oxo-3-phenylprop-2-enamide
CID 134576531
N-hydroxy-2-methyl-3-phenylprop-2-enamide
CID 141089970
2-methyl-3-phenylprop-2-enoic acid;3-phenylprop-2-enoic acid
CID 67448795
ethane;ethene;(1E,5Z)-4-methylidene-1-phenylhepta-1,5-dien-3-one
CID 142259373
3-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid
CID 54467707
(E)-3-methyl-4-(4-phenylphenyl)but-3-en-2-one
CID 6040789

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-2-methyl-1-phenylhexa-1,4-dien-3-one?
The IUPAC name of (1E,4E)-2-methyl-1-phenylhexa-1,4-dien-3-one (CID 11355910) is (1E,4E)-2-methyl-1-phenylhexa-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-2-methyl-1-phenylhexa-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-2-methyl-1-phenylhexa-1,4-dien-3-one is C/C=C/C(=O)/C(C)=C/c1ccccc1.
What is the InChIKey of (1E,4E)-2-methyl-1-phenylhexa-1,4-dien-3-one?
The InChIKey is OFXFORQZLRYINW-LRPGZYIXSA-N. The full InChI is InChI=1S/C13H14O/c1-3-7-13(14)11(2)10-12-8-5-4-6-9-12/h3-10H,1-2H3/b7-3+,11-10+.
What are the key properties of (1E,4E)-2-methyl-1-phenylhexa-1,4-dien-3-one?
(1E,4E)-2-methyl-1-phenylhexa-1,4-dien-3-one has a molecular weight of 186.25 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-2-methyl-1-phenylhexa-1,4-dien-3-one is sourced from PubChem (CID 11355910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).