6-(4-bromophenyl)-4-methylcyclohex-3-ene-1-carboxylic acid

C14H15BrO2 — CID 4994274

IUPAC6-(4-bromophenyl)-4-methylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=CCC(C(=O)O)C(c2ccc(Br)cc2)C1
InChIInChI=1S/C14H15BrO2/c1-9-2-7-12(14(16)17)13(8-9)10-3-5-11(15)6-4-10/h2-6,12-13H,7-8H2,1H3,(H,16,17)
InChIKeyPNXPFGHUSXDURN-UHFFFAOYSA-N
MW295.18 g/mol
LogP3.97
Rot. Bonds2

About 6-(4-bromophenyl)-4-methylcyclohex-3-ene-1-carboxylic acid

6-(4-bromophenyl)-4-methylcyclohex-3-ene-1-carboxylic acid (PubChem CID 4994274) has the molecular formula C14H15BrO2 and a molecular weight of 295.18 g/mol. Its IUPAC name is 6-(4-bromophenyl)-4-methylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(4-bromophenyl)-4-methylcyclohex-3-ene-1-carboxylic acid
PubChem CID4994274
Molecular FormulaC14H15BrO2
Molecular Weight295.18 g/mol
Exact Mass294.03
IUPAC Name6-(4-bromophenyl)-4-methylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=CCC(C(=O)O)C(c2ccc(Br)cc2)C1
InChIInChI=1S/C14H15BrO2/c1-9-2-7-12(14(16)17)13(8-9)10-3-5-11(15)6-4-10/h2-6,12-13H,7-8H2,1H3,(H,16,17)
InChIKeyPNXPFGHUSXDURN-UHFFFAOYSA-N
XLogP3.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-(4-bromophenyl)-N-[(4-bromophenyl)methylideneamino]-4-methylcyclohex-3-ene-1-carboxamide
CID 170908529
(1S,2R)-4-methylcyclohex-4-ene-1,2-dicarboxylic acid
CID 787405
2-(4-bromophenyl)-4-oxocyclohexane-1-carboxylic acid
CID 77284529
trans-(1R,2R)-2-(4-bromophenyl)cyclohexane-1-carboxylic acid
CID 71385887
4-(4-bromophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 53398064
3-(4-bromophenyl)-5-oxopyrrolidine-2-carboxylic acid
CID 83665906
N'-[(1S,6R)-6-(4-fluorophenyl)-4-methylcyclohex-3-ene-1-carbonyl]benzohydrazide
CID 1278761
ethyl 3-[(1R,6R)-4-methyl-6-phenylcyclohex-3-en-1-yl]-3-oxo-2-(triphenyl-lambda5-phosphanylidene)propanoate
CID 12530373
trans-(1S,2S)-2-(4-bromophenyl)cyclopropane-1-carboxamide
CID 66795977
cis-(1R,2S)-2-(4-bromophenyl)-N-methylcyclopropane-1-carboxamide
CID 129348369
(4-bromophenyl)-[2-(4-methylphenyl)cyclopropyl]methanone
CID 73098803
(3R,4S)-4-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 44828614

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-4-methylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(4-bromophenyl)-4-methylcyclohex-3-ene-1-carboxylic acid (CID 4994274) is 6-(4-bromophenyl)-4-methylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(4-bromophenyl)-4-methylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(4-bromophenyl)-4-methylcyclohex-3-ene-1-carboxylic acid is CC1=CCC(C(=O)O)C(c2ccc(Br)cc2)C1.
What is the InChIKey of 6-(4-bromophenyl)-4-methylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is PNXPFGHUSXDURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO2/c1-9-2-7-12(14(16)17)13(8-9)10-3-5-11(15)6-4-10/h2-6,12-13H,7-8H2,1H3,(H,16,17).
What are the key properties of 6-(4-bromophenyl)-4-methylcyclohex-3-ene-1-carboxylic acid?
6-(4-bromophenyl)-4-methylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 295.18 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-4-methylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 4994274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).