1-[4-(4-bromobut-1-enyl)-2-methylphenyl]ethanone

C13H15BrO — CID 170497744

IUPAC1-[4-(4-bromobut-1-enyl)-2-methylphenyl]ethanone
SMILESCC(=O)c1ccc(C=CCCBr)cc1C
InChIInChI=1S/C13H15BrO/c1-10-9-12(5-3-4-8-14)6-7-13(10)11(2)15/h3,5-7,9H,4,8H2,1-2H3
InChIKeyLAEQPWDTQCWBNQ-UHFFFAOYSA-N
MW267.17 g/mol
LogP4.00
Rot. Bonds4

About 1-[4-(4-bromobut-1-enyl)-2-methylphenyl]ethanone

1-[4-(4-bromobut-1-enyl)-2-methylphenyl]ethanone (PubChem CID 170497744) has the molecular formula C13H15BrO and a molecular weight of 267.17 g/mol. Its IUPAC name is 1-[4-(4-bromobut-1-enyl)-2-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-bromobut-1-enyl)-2-methylphenyl]ethanone
PubChem CID170497744
Molecular FormulaC13H15BrO
Molecular Weight267.17 g/mol
Exact Mass266.03
IUPAC Name1-[4-(4-bromobut-1-enyl)-2-methylphenyl]ethanone
SMILESCC(=O)c1ccc(C=CCCBr)cc1C
InChIInChI=1S/C13H15BrO/c1-10-9-12(5-3-4-8-14)6-7-13(10)11(2)15/h3,5-7,9H,4,8H2,1-2H3
InChIKeyLAEQPWDTQCWBNQ-UHFFFAOYSA-N
XLogP4.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.17
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(4-acetyl-3-methylphenyl)but-3-enoic acid
CID 170483854
2-methyl-4-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478599
5-(4-bromobut-1-enyl)-2-methylaniline
CID 170497179
1-[4-(3-bromoprop-1-enyl)-2-chlorophenyl]ethanone
CID 169475753
(E)-3-[4-(4-bromobut-1-enyl)phenyl]prop-2-enoic acid
CID 170497968
1-[3-(4-bromobut-1-enyl)phenyl]propan-1-one
CID 170497739
1-[4-(3-bromopropoxy)-2-methylphenyl]ethanone
CID 11777949
1-[2-chloro-5-(4-sulfanylbut-1-enyl)phenyl]ethanone
CID 170478619
S-[4-(4-acetyl-3-chlorophenyl)but-3-enyl] ethanethioate
CID 170480416
5-(4-bromobut-1-enyl)-2-methylpyridine
CID 79603355
5-(4-fluoro-3-methylphenyl)pent-4-enoic acid
CID 171372503
1-[2-hydroxy-4-(3-sulfanylprop-1-enyl)phenyl]ethanone
CID 169455427

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromobut-1-enyl)-2-methylphenyl]ethanone?
The IUPAC name of 1-[4-(4-bromobut-1-enyl)-2-methylphenyl]ethanone (CID 170497744) is 1-[4-(4-bromobut-1-enyl)-2-methylphenyl]ethanone.
What is the SMILES notation for 1-[4-(4-bromobut-1-enyl)-2-methylphenyl]ethanone?
The canonical SMILES for 1-[4-(4-bromobut-1-enyl)-2-methylphenyl]ethanone is CC(=O)c1ccc(C=CCCBr)cc1C.
What is the InChIKey of 1-[4-(4-bromobut-1-enyl)-2-methylphenyl]ethanone?
The InChIKey is LAEQPWDTQCWBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO/c1-10-9-12(5-3-4-8-14)6-7-13(10)11(2)15/h3,5-7,9H,4,8H2,1-2H3.
What are the key properties of 1-[4-(4-bromobut-1-enyl)-2-methylphenyl]ethanone?
1-[4-(4-bromobut-1-enyl)-2-methylphenyl]ethanone has a molecular weight of 267.17 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromobut-1-enyl)-2-methylphenyl]ethanone is sourced from PubChem (CID 170497744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).