(E)-6-(4-bromophenyl)hex-5-enoic acid

C12H13BrO2 — CID 14939379

IUPAC(E)-6-(4-bromophenyl)hex-5-enoic acid
SMILESO=C(O)CCC/C=C/c1ccc(Br)cc1
InChIInChI=1S/C12H13BrO2/c13-11-8-6-10(7-9-11)4-2-1-3-5-12(14)15/h2,4,6-9H,1,3,5H2,(H,14,15)/b4-2+
InChIKeyAPPZTPJYLNXPPN-DUXPYHPUSA-N
MW269.14 g/mol
LogP3.72
Rot. Bonds5

About (E)-6-(4-bromophenyl)hex-5-enoic acid

(E)-6-(4-bromophenyl)hex-5-enoic acid (PubChem CID 14939379) has the molecular formula C12H13BrO2 and a molecular weight of 269.14 g/mol. Its IUPAC name is (E)-6-(4-bromophenyl)hex-5-enoic acid.

Molecular Properties

Compound Name(E)-6-(4-bromophenyl)hex-5-enoic acid
PubChem CID14939379
Molecular FormulaC12H13BrO2
Molecular Weight269.14 g/mol
Exact Mass268.01
IUPAC Name(E)-6-(4-bromophenyl)hex-5-enoic acid
SMILESO=C(O)CCC/C=C/c1ccc(Br)cc1
InChIInChI=1S/C12H13BrO2/c13-11-8-6-10(7-9-11)4-2-1-3-5-12(14)15/h2,4,6-9H,1,3,5H2,(H,14,15)/b4-2+
InChIKeyAPPZTPJYLNXPPN-DUXPYHPUSA-N
XLogP3.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-6-(4-tert-butylphenyl)hex-5-enoic acid
CID 95457618
6-(4-cyanophenyl)hex-5-enoic acid
CID 54023642
(E)-5-(4-bromophenyl)pent-4-en-1-ol
CID 125476548
7-(4-fluorophenyl)hept-6-enoic acid
CID 54475519
(Z)-27-(4-hydroxyphenyl)heptacos-26-enoic acid
CID 177424938
6-[4-(3-hydroxyoct-1-enyl)phenyl]hex-5-enoic acid
CID 74011646
(E)-8-(4-cyanophenyl)oct-7-enoic acid
CID 70068307
5-(4-hydroxyphenyl)pent-4-enoic acid
CID 67881983
4-[4-(4-hydroxybut-1-enyl)phenyl]butanoic acid
CID 170477380
(E)-5-phenylpent-4-enoic acid
CID 5370650
1-bromo-4-[(E)-dec-1-enyl]benzene
CID 102523301
5-[4-(6-aminohex-1-enyl)phenyl]pentanoic acid
CID 54326836

Frequently Asked Questions

What is the IUPAC name of (E)-6-(4-bromophenyl)hex-5-enoic acid?
The IUPAC name of (E)-6-(4-bromophenyl)hex-5-enoic acid (CID 14939379) is (E)-6-(4-bromophenyl)hex-5-enoic acid.
What is the SMILES notation for (E)-6-(4-bromophenyl)hex-5-enoic acid?
The canonical SMILES for (E)-6-(4-bromophenyl)hex-5-enoic acid is O=C(O)CCC/C=C/c1ccc(Br)cc1.
What is the InChIKey of (E)-6-(4-bromophenyl)hex-5-enoic acid?
The InChIKey is APPZTPJYLNXPPN-DUXPYHPUSA-N. The full InChI is InChI=1S/C12H13BrO2/c13-11-8-6-10(7-9-11)4-2-1-3-5-12(14)15/h2,4,6-9H,1,3,5H2,(H,14,15)/b4-2+.
What are the key properties of (E)-6-(4-bromophenyl)hex-5-enoic acid?
(E)-6-(4-bromophenyl)hex-5-enoic acid has a molecular weight of 269.14 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(4-bromophenyl)hex-5-enoic acid is sourced from PubChem (CID 14939379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).