2-chloro-4-methyl-1-phenylpent-4-en-1-one

C12H13ClO — CID 14508132

IUPAC2-chloro-4-methyl-1-phenylpent-4-en-1-one
SMILESC=C(C)CC(Cl)C(=O)c1ccccc1
InChIInChI=1S/C12H13ClO/c1-9(2)8-11(13)12(14)10-6-4-3-5-7-10/h3-7,11H,1,8H2,2H3
InChIKeyYXAAAEJXWRBTGJ-UHFFFAOYSA-N
MW208.69 g/mol
LogP3.44
Rot. Bonds4

About 2-chloro-4-methyl-1-phenylpent-4-en-1-one

2-chloro-4-methyl-1-phenylpent-4-en-1-one (PubChem CID 14508132) has the molecular formula C12H13ClO and a molecular weight of 208.69 g/mol. Its IUPAC name is 2-chloro-4-methyl-1-phenylpent-4-en-1-one.

Molecular Properties

Compound Name2-chloro-4-methyl-1-phenylpent-4-en-1-one
PubChem CID14508132
Molecular FormulaC12H13ClO
Molecular Weight208.69 g/mol
Exact Mass208.07
IUPAC Name2-chloro-4-methyl-1-phenylpent-4-en-1-one
SMILESC=C(C)CC(Cl)C(=O)c1ccccc1
InChIInChI=1S/C12H13ClO/c1-9(2)8-11(13)12(14)10-6-4-3-5-7-10/h3-7,11H,1,8H2,2H3
InChIKeyYXAAAEJXWRBTGJ-UHFFFAOYSA-N
XLogP3.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.69
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-1-phenylbutan-1-one
CID 19063902
2-chloro-1-phenylhex-5-en-1-one
CID 23321167
1,2-diphenylpentane-1,4-dione
CID 13184730
2-chloro-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 101382183
2-methyl-1-phenylpropan-1-one;2-methylprop-2-enoic acid
CID 175602127
N-(2,4-dimethylpent-4-enoyl)benzamide
CID 15864898
2,3-dichloro-1-phenylpentan-1-one
CID 140666488
N-[(1S)-1-chloro-2-oxo-2-phenylethyl]acetamide
CID 93494428
(2R)-2-chloro-2-fluoro-1-phenylethanone
CID 93494146
3-methyl-4-oxo-4-phenylbutanoic acid
CID 12559087
3-methyl-4-phenylpent-4-en-2-one
CID 130028619
(3S)-3-methyl-4-oxo-4-phenylbutanoic acid
CID 51900528

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-1-phenylpent-4-en-1-one?
The IUPAC name of 2-chloro-4-methyl-1-phenylpent-4-en-1-one (CID 14508132) is 2-chloro-4-methyl-1-phenylpent-4-en-1-one.
What is the SMILES notation for 2-chloro-4-methyl-1-phenylpent-4-en-1-one?
The canonical SMILES for 2-chloro-4-methyl-1-phenylpent-4-en-1-one is C=C(C)CC(Cl)C(=O)c1ccccc1.
What is the InChIKey of 2-chloro-4-methyl-1-phenylpent-4-en-1-one?
The InChIKey is YXAAAEJXWRBTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO/c1-9(2)8-11(13)12(14)10-6-4-3-5-7-10/h3-7,11H,1,8H2,2H3.
What are the key properties of 2-chloro-4-methyl-1-phenylpent-4-en-1-one?
2-chloro-4-methyl-1-phenylpent-4-en-1-one has a molecular weight of 208.69 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-1-phenylpent-4-en-1-one is sourced from PubChem (CID 14508132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).