1-(4-chloro-3-methylphenyl)-4-methylpent-4-en-1-one

C13H15ClO — CID 115802948

IUPAC1-(4-chloro-3-methylphenyl)-4-methylpent-4-en-1-one
SMILESC=C(C)CCC(=O)c1ccc(Cl)c(C)c1
InChIInChI=1S/C13H15ClO/c1-9(2)4-7-13(15)11-5-6-12(14)10(3)8-11/h5-6,8H,1,4,7H2,2-3H3
InChIKeySHROMIIVDAOVAH-UHFFFAOYSA-N
MW222.71 g/mol
LogP4.19
Rot. Bonds4

About 1-(4-chloro-3-methylphenyl)-4-methylpent-4-en-1-one

1-(4-chloro-3-methylphenyl)-4-methylpent-4-en-1-one (PubChem CID 115802948) has the molecular formula C13H15ClO and a molecular weight of 222.71 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenyl)-4-methylpent-4-en-1-one.

Molecular Properties

Compound Name1-(4-chloro-3-methylphenyl)-4-methylpent-4-en-1-one
PubChem CID115802948
Molecular FormulaC13H15ClO
Molecular Weight222.71 g/mol
Exact Mass222.08
IUPAC Name1-(4-chloro-3-methylphenyl)-4-methylpent-4-en-1-one
SMILESC=C(C)CCC(=O)c1ccc(Cl)c(C)c1
InChIInChI=1S/C13H15ClO/c1-9(2)4-7-13(15)11-5-6-12(14)10(3)8-11/h5-6,8H,1,4,7H2,2-3H3
InChIKeySHROMIIVDAOVAH-UHFFFAOYSA-N
XLogP4.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.71
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

P-Chloroacetophenone
CID 7467
4-Chlorobenzophenone
CID 8653
4,4'-Dichlorobenzophenone
CID 7034
p-Chlorophenacyl bromide
CID 68303
Ethanone, 1-(2-chlorophenyl)-
CID 72864
2,2',4'-Trichloroacetophenone
CID 20250
4'-Chloropropiophenone
CID 22697
Methanone, (2-chlorophenyl)phenyl-
CID 78838
1,2-Ethanedione, 1,2-bis(4-chlorophenyl)-
CID 18946
1,2-Ethanedione, 1,2-bis(2-chlorophenyl)-
CID 89076
Ethanone, 1-(2,5-dichlorophenyl)-
CID 75587
4-Chlorochalcone
CID 5377022

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylphenyl)-4-methylpent-4-en-1-one?
The IUPAC name of 1-(4-chloro-3-methylphenyl)-4-methylpent-4-en-1-one (CID 115802948) is 1-(4-chloro-3-methylphenyl)-4-methylpent-4-en-1-one.
What is the SMILES notation for 1-(4-chloro-3-methylphenyl)-4-methylpent-4-en-1-one?
The canonical SMILES for 1-(4-chloro-3-methylphenyl)-4-methylpent-4-en-1-one is C=C(C)CCC(=O)c1ccc(Cl)c(C)c1.
What is the InChIKey of 1-(4-chloro-3-methylphenyl)-4-methylpent-4-en-1-one?
The InChIKey is SHROMIIVDAOVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO/c1-9(2)4-7-13(15)11-5-6-12(14)10(3)8-11/h5-6,8H,1,4,7H2,2-3H3.
What are the key properties of 1-(4-chloro-3-methylphenyl)-4-methylpent-4-en-1-one?
1-(4-chloro-3-methylphenyl)-4-methylpent-4-en-1-one has a molecular weight of 222.71 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylphenyl)-4-methylpent-4-en-1-one is sourced from PubChem (CID 115802948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).