1-(2-bromophenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid

C15H15BrO4 — CID 150841991

IUPAC1-(2-bromophenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CCC(C(=O)O)(c2ccccc2Br)C1
InChIInChI=1S/C15H15BrO4/c1-14(12(17)18)7-4-8-15(9-14,13(19)20)10-5-2-3-6-11(10)16/h2-7H,8-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyKOEKFMMUWKSHCC-UHFFFAOYSA-N
MW339.19 g/mol
LogP3.21
Rot. Bonds3

About 1-(2-bromophenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid

1-(2-bromophenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid (PubChem CID 150841991) has the molecular formula C15H15BrO4 and a molecular weight of 339.19 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid
PubChem CID150841991
Molecular FormulaC15H15BrO4
Molecular Weight339.19 g/mol
Exact Mass338.02
IUPAC Name1-(2-bromophenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CCC(C(=O)O)(c2ccccc2Br)C1
InChIInChI=1S/C15H15BrO4/c1-14(12(17)18)7-4-8-15(9-14,13(19)20)10-5-2-3-6-11(10)16/h2-7H,8-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyKOEKFMMUWKSHCC-UHFFFAOYSA-N
XLogP3.21
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid?
The IUPAC name of 1-(2-bromophenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid (CID 150841991) is 1-(2-bromophenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-(2-bromophenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid?
The canonical SMILES for 1-(2-bromophenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid is CC1(C(=O)O)C=CCC(C(=O)O)(c2ccccc2Br)C1.
What is the InChIKey of 1-(2-bromophenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid?
The InChIKey is KOEKFMMUWKSHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrO4/c1-14(12(17)18)7-4-8-15(9-14,13(19)20)10-5-2-3-6-11(10)16/h2-7H,8-9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 1-(2-bromophenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid?
1-(2-bromophenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid has a molecular weight of 339.19 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid is sourced from PubChem (CID 150841991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).