1-[3-(3-chloroprop-1-enyl)-4-methylphenyl]ethanone

C12H13ClO — CID 169477614

IUPAC1-[3-(3-chloroprop-1-enyl)-4-methylphenyl]ethanone
SMILESCC(=O)c1ccc(C)c(C=CCCl)c1
InChIInChI=1S/C12H13ClO/c1-9-5-6-12(10(2)14)8-11(9)4-3-7-13/h3-6,8H,7H2,1-2H3
InChIKeyRJEJUBXJKSFNMP-UHFFFAOYSA-N
MW208.69 g/mol
LogP3.45
Rot. Bonds3

About 1-[3-(3-chloroprop-1-enyl)-4-methylphenyl]ethanone

1-[3-(3-chloroprop-1-enyl)-4-methylphenyl]ethanone (PubChem CID 169477614) has the molecular formula C12H13ClO and a molecular weight of 208.69 g/mol. Its IUPAC name is 1-[3-(3-chloroprop-1-enyl)-4-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-(3-chloroprop-1-enyl)-4-methylphenyl]ethanone
PubChem CID169477614
Molecular FormulaC12H13ClO
Molecular Weight208.69 g/mol
Exact Mass208.07
IUPAC Name1-[3-(3-chloroprop-1-enyl)-4-methylphenyl]ethanone
SMILESCC(=O)c1ccc(C)c(C=CCCl)c1
InChIInChI=1S/C12H13ClO/c1-9-5-6-12(10(2)14)8-11(9)4-3-7-13/h3-6,8H,7H2,1-2H3
InChIKeyRJEJUBXJKSFNMP-UHFFFAOYSA-N
XLogP3.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.69
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chloroprop-1-enyl)-4-methylphenyl]ethanone?
The IUPAC name of 1-[3-(3-chloroprop-1-enyl)-4-methylphenyl]ethanone (CID 169477614) is 1-[3-(3-chloroprop-1-enyl)-4-methylphenyl]ethanone.
What is the SMILES notation for 1-[3-(3-chloroprop-1-enyl)-4-methylphenyl]ethanone?
The canonical SMILES for 1-[3-(3-chloroprop-1-enyl)-4-methylphenyl]ethanone is CC(=O)c1ccc(C)c(C=CCCl)c1.
What is the InChIKey of 1-[3-(3-chloroprop-1-enyl)-4-methylphenyl]ethanone?
The InChIKey is RJEJUBXJKSFNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO/c1-9-5-6-12(10(2)14)8-11(9)4-3-7-13/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-[3-(3-chloroprop-1-enyl)-4-methylphenyl]ethanone?
1-[3-(3-chloroprop-1-enyl)-4-methylphenyl]ethanone has a molecular weight of 208.69 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chloroprop-1-enyl)-4-methylphenyl]ethanone is sourced from PubChem (CID 169477614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).