(E)-4-(3-bromo-2-methylphenyl)hex-3-enoic acid

C13H15BrO2 — CID 83957383

IUPAC(E)-4-(3-bromo-2-methylphenyl)hex-3-enoic acid
SMILESCC/C(=C\CC(=O)O)c1cccc(Br)c1C
InChIInChI=1S/C13H15BrO2/c1-3-10(7-8-13(15)16)11-5-4-6-12(14)9(11)2/h4-7H,3,8H2,1-2H3,(H,15,16)/b10-7+
InChIKeyQIXYOAKTIXZNDP-JXMROGBWSA-N
MW283.16 g/mol
LogP4.03
Rot. Bonds4

About (E)-4-(3-bromo-2-methylphenyl)hex-3-enoic acid

(E)-4-(3-bromo-2-methylphenyl)hex-3-enoic acid (PubChem CID 83957383) has the molecular formula C13H15BrO2 and a molecular weight of 283.16 g/mol. Its IUPAC name is (E)-4-(3-bromo-2-methylphenyl)hex-3-enoic acid.

Molecular Properties

Compound Name(E)-4-(3-bromo-2-methylphenyl)hex-3-enoic acid
PubChem CID83957383
Molecular FormulaC13H15BrO2
Molecular Weight283.16 g/mol
Exact Mass282.03
IUPAC Name(E)-4-(3-bromo-2-methylphenyl)hex-3-enoic acid
SMILESCC/C(=C\CC(=O)O)c1cccc(Br)c1C
InChIInChI=1S/C13H15BrO2/c1-3-10(7-8-13(15)16)11-5-4-6-12(14)9(11)2/h4-7H,3,8H2,1-2H3,(H,15,16)/b10-7+
InChIKeyQIXYOAKTIXZNDP-JXMROGBWSA-N
XLogP4.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.16
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(E)-4-(2-methoxyphenyl)hex-3-enoic acid
CID 83957656
1-(3-bromo-2-methylphenyl)hexan-1-one
CID 114966979
1-(3-bromo-2-methylphenyl)undecan-1-one
CID 114968918
(E)-4-(2-methyl-4-phenoxyphenyl)hex-3-enoic acid
CID 83958558
(E)-3-(2,3-dimethylphenyl)pent-2-enoic acid
CID 82076954
(E)-4-(5-bromo-2-propoxyphenyl)hex-3-enoic acid
CID 83958144
2-[(3-bromo-2-methylbenzoyl)amino]-2-methylbutanoic acid
CID 79792649
(3-bromo-2-methylphenyl)-(2-ethylpyrazol-3-yl)methanone
CID 114972479
(E)-4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hex-3-enoic acid
CID 83949874
(3-bromo-2-methylphenyl)-cyclohexylmethanone
CID 114962200
3-bromo-N-[3-(bromomethyl)pentan-3-yl]-2-methylbenzamide
CID 113275775
(3-bromo-2-methylphenyl)-(3,4-dimethylcyclohexyl)methanone
CID 114975482

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-bromo-2-methylphenyl)hex-3-enoic acid?
The IUPAC name of (E)-4-(3-bromo-2-methylphenyl)hex-3-enoic acid (CID 83957383) is (E)-4-(3-bromo-2-methylphenyl)hex-3-enoic acid.
What is the SMILES notation for (E)-4-(3-bromo-2-methylphenyl)hex-3-enoic acid?
The canonical SMILES for (E)-4-(3-bromo-2-methylphenyl)hex-3-enoic acid is CC/C(=C\CC(=O)O)c1cccc(Br)c1C.
What is the InChIKey of (E)-4-(3-bromo-2-methylphenyl)hex-3-enoic acid?
The InChIKey is QIXYOAKTIXZNDP-JXMROGBWSA-N. The full InChI is InChI=1S/C13H15BrO2/c1-3-10(7-8-13(15)16)11-5-4-6-12(14)9(11)2/h4-7H,3,8H2,1-2H3,(H,15,16)/b10-7+.
What are the key properties of (E)-4-(3-bromo-2-methylphenyl)hex-3-enoic acid?
(E)-4-(3-bromo-2-methylphenyl)hex-3-enoic acid has a molecular weight of 283.16 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-bromo-2-methylphenyl)hex-3-enoic acid is sourced from PubChem (CID 83957383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).