1-(2,5-dichlorophenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid

C15H14Cl2O4 — CID 151317562

IUPAC1-(2,5-dichlorophenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CCC(C(=O)O)(c2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C15H14Cl2O4/c1-14(12(18)19)5-2-6-15(8-14,13(20)21)10-7-9(16)3-4-11(10)17/h2-5,7H,6,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyOFTKHCXSQFATIZ-UHFFFAOYSA-N
MW329.18 g/mol
LogP3.76
Rot. Bonds3

About 1-(2,5-dichlorophenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid

1-(2,5-dichlorophenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid (PubChem CID 151317562) has the molecular formula C15H14Cl2O4 and a molecular weight of 329.18 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid
PubChem CID151317562
Molecular FormulaC15H14Cl2O4
Molecular Weight329.18 g/mol
Exact Mass328.03
IUPAC Name1-(2,5-dichlorophenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CCC(C(=O)O)(c2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C15H14Cl2O4/c1-14(12(18)19)5-2-6-15(8-14,13(20)21)10-7-9(16)3-4-11(10)17/h2-5,7H,6,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyOFTKHCXSQFATIZ-UHFFFAOYSA-N
XLogP3.76
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 53.76
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-(2,5-dichlorophenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid?
The IUPAC name of 1-(2,5-dichlorophenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid (CID 151317562) is 1-(2,5-dichlorophenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid?
The canonical SMILES for 1-(2,5-dichlorophenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid is CC1(C(=O)O)C=CCC(C(=O)O)(c2cc(Cl)ccc2Cl)C1.
What is the InChIKey of 1-(2,5-dichlorophenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid?
The InChIKey is OFTKHCXSQFATIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2O4/c1-14(12(18)19)5-2-6-15(8-14,13(20)21)10-7-9(16)3-4-11(10)17/h2-5,7H,6,8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 1-(2,5-dichlorophenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid?
1-(2,5-dichlorophenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid has a molecular weight of 329.18 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid is sourced from PubChem (CID 151317562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).