5-bromo-5-(4-methylphenyl)penta-2,4-dienoic acid

C12H11BrO2 — CID 173117046

IUPAC5-bromo-5-(4-methylphenyl)penta-2,4-dienoic acid
SMILESCc1ccc(C(Br)=CC=CC(=O)O)cc1
InChIInChI=1S/C12H11BrO2/c1-9-5-7-10(8-6-9)11(13)3-2-4-12(14)15/h2-8H,1H3,(H,14,15)
InChIKeyDCFFBQRPIRUSBV-UHFFFAOYSA-N
MW267.12 g/mol
LogP3.37
Rot. Bonds3

About 5-bromo-5-(4-methylphenyl)penta-2,4-dienoic acid

5-bromo-5-(4-methylphenyl)penta-2,4-dienoic acid (PubChem CID 173117046) has the molecular formula C12H11BrO2 and a molecular weight of 267.12 g/mol. Its IUPAC name is 5-bromo-5-(4-methylphenyl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name5-bromo-5-(4-methylphenyl)penta-2,4-dienoic acid
PubChem CID173117046
Molecular FormulaC12H11BrO2
Molecular Weight267.12 g/mol
Exact Mass265.99
IUPAC Name5-bromo-5-(4-methylphenyl)penta-2,4-dienoic acid
SMILESCc1ccc(C(Br)=CC=CC(=O)O)cc1
InChIInChI=1S/C12H11BrO2/c1-9-5-7-10(8-6-9)11(13)3-2-4-12(14)15/h2-8H,1H3,(H,14,15)
InChIKeyDCFFBQRPIRUSBV-UHFFFAOYSA-N
XLogP3.37
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 ≤ 53.37
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,4Z)-5-(furan-2-yl)-5-(4-methylphenyl)penta-2,4-dienoic acid
CID 87598995
(2E,4E)-5-(6-methylnaphthalen-2-yl)hexa-2,4-dienoic acid
CID 116822604
(2E,4E)-5-(3-cyanophenyl)-5-(4-methylphenyl)penta-2,4-dienoic acid
CID 87599452
(2E,4Z)-5-bromo-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 87620055
prop-2-enoic acid;1,4-xylene
CID 67822281
(2E)-5,5-bis(4-chlorophenyl)penta-2,4-dienoic acid
CID 14347245
(Z)-but-2-enedioic acid;toluene;hydrochloride
CID 174592168
acetic acid;4-methylbenzoic acid
CID 68925030
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
1-[(Z)-1-bromo-2-phenylethenyl]-4-methylbenzene
CID 15417413
(4-methylphenyl)-phenylmethanone;prop-2-enoic acid
CID 175172073
carbonic acid;1,4-xylene
CID 89415214

Frequently Asked Questions

What is the IUPAC name of 5-bromo-5-(4-methylphenyl)penta-2,4-dienoic acid?
The IUPAC name of 5-bromo-5-(4-methylphenyl)penta-2,4-dienoic acid (CID 173117046) is 5-bromo-5-(4-methylphenyl)penta-2,4-dienoic acid.
What is the SMILES notation for 5-bromo-5-(4-methylphenyl)penta-2,4-dienoic acid?
The canonical SMILES for 5-bromo-5-(4-methylphenyl)penta-2,4-dienoic acid is Cc1ccc(C(Br)=CC=CC(=O)O)cc1.
What is the InChIKey of 5-bromo-5-(4-methylphenyl)penta-2,4-dienoic acid?
The InChIKey is DCFFBQRPIRUSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO2/c1-9-5-7-10(8-6-9)11(13)3-2-4-12(14)15/h2-8H,1H3,(H,14,15).
What are the key properties of 5-bromo-5-(4-methylphenyl)penta-2,4-dienoic acid?
5-bromo-5-(4-methylphenyl)penta-2,4-dienoic acid has a molecular weight of 267.12 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-5-(4-methylphenyl)penta-2,4-dienoic acid is sourced from PubChem (CID 173117046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).