(2E,4E)-5-(2-bromophenyl)hexa-2,4-dienoic acid

C12H11BrO2 — CID 116822605

IUPAC(2E,4E)-5-(2-bromophenyl)hexa-2,4-dienoic acid
SMILESC/C(=C\C=C\C(=O)O)c1ccccc1Br
InChIInChI=1S/C12H11BrO2/c1-9(5-4-8-12(14)15)10-6-2-3-7-11(10)13/h2-8H,1H3,(H,14,15)/b8-4+,9-5+
InChIKeyQTIVEZMCNUZMKN-KBXRYBNXSA-N
MW267.12 g/mol
LogP3.49
Rot. Bonds3

About (2E,4E)-5-(2-bromophenyl)hexa-2,4-dienoic acid

(2E,4E)-5-(2-bromophenyl)hexa-2,4-dienoic acid (PubChem CID 116822605) has the molecular formula C12H11BrO2 and a molecular weight of 267.12 g/mol. Its IUPAC name is (2E,4E)-5-(2-bromophenyl)hexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-(2-bromophenyl)hexa-2,4-dienoic acid
PubChem CID116822605
Molecular FormulaC12H11BrO2
Molecular Weight267.12 g/mol
Exact Mass265.99
IUPAC Name(2E,4E)-5-(2-bromophenyl)hexa-2,4-dienoic acid
SMILESC/C(=C\C=C\C(=O)O)c1ccccc1Br
InChIInChI=1S/C12H11BrO2/c1-9(5-4-8-12(14)15)10-6-2-3-7-11(10)13/h2-8H,1H3,(H,14,15)/b8-4+,9-5+
InChIKeyQTIVEZMCNUZMKN-KBXRYBNXSA-N
XLogP3.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.12
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E)-5-(1-benzofuran-3-yl)hexa-2,4-dienoic acid
CID 116822597
(2E,4E)-5-(1H-indol-3-yl)hexa-2,4-dienoic acid
CID 116822539
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
2-[1-(2-bromophenyl)ethylidene]propanedioic acid
CID 121220826
(2E,4E)-5-(4,5-dimethoxy-2-methylphenyl)hexa-2,4-dienoic acid
CID 116822554
(2E,4E)-5-pyridin-3-ylhexa-2,4-dienoic acid
CID 116822591
2-[2-(2-bromophenyl)ethenyl]benzoic acid
CID 54475842
(E)-3-[4-(2-bromobenzoyl)oxy-3,5-dimethylphenyl]prop-2-enoic acid
CID 129451508
2-(2-bromophenyl)-2-oxoacetic acid
CID 4241115
S-(2-bromobenzoyl)sulfanyl 2-bromobenzenecarbothioate
CID 10071435
(2E,4E)-5-(4-methoxyphenyl)hexa-2,4-dienoic acid
CID 14347285
2-[(2Z,4E)-6-methylhepta-2,4,6-trien-2-yl]benzaldehyde
CID 142830103

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(2-bromophenyl)hexa-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-(2-bromophenyl)hexa-2,4-dienoic acid (CID 116822605) is (2E,4E)-5-(2-bromophenyl)hexa-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-(2-bromophenyl)hexa-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-(2-bromophenyl)hexa-2,4-dienoic acid is C/C(=C\C=C\C(=O)O)c1ccccc1Br.
What is the InChIKey of (2E,4E)-5-(2-bromophenyl)hexa-2,4-dienoic acid?
The InChIKey is QTIVEZMCNUZMKN-KBXRYBNXSA-N. The full InChI is InChI=1S/C12H11BrO2/c1-9(5-4-8-12(14)15)10-6-2-3-7-11(10)13/h2-8H,1H3,(H,14,15)/b8-4+,9-5+.
What are the key properties of (2E,4E)-5-(2-bromophenyl)hexa-2,4-dienoic acid?
(2E,4E)-5-(2-bromophenyl)hexa-2,4-dienoic acid has a molecular weight of 267.12 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(2-bromophenyl)hexa-2,4-dienoic acid is sourced from PubChem (CID 116822605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).