4-(4-carboxycyclohexyl)benzoic acid;4-(4-carboxycyclohexyl)cyclohexane-1-carboxylic acid;4-(4-carboxyphenyl)benzoic acid

C42H48O12 — CID 160674040

IUPAC4-(4-carboxycyclohexyl)benzoic acid;4-(4-carboxycyclohexyl)cyclohexane-1-carboxylic acid;4-(4-carboxyphenyl)benzoic acid
SMILESO=C(O)C1CCC(C2CCC(C(=O)O)CC2)CC1.O=C(O)c1ccc(-c2ccc(C(=O)O)cc2)cc1.O=C(O)c1ccc(C2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C14H22O4.C14H16O4.C14H10O4/c3*15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18/h9-12H,1-8H2,(H,15,16)(H,17,18);1-2,5-6,10,12H,3-4,7-8H2,(H,15,16)(H,17,18);1-8H,(H,15,16)(H,17,18)
InChIKeyRNHKUBFKMXTVQC-UHFFFAOYSA-N
MW744.83 g/mol
LogP8.26
Rot. Bonds9

About 4-(4-carboxycyclohexyl)benzoic acid;4-(4-carboxycyclohexyl)cyclohexane-1-carboxylic acid;4-(4-carboxyphenyl)benzoic acid

4-(4-carboxycyclohexyl)benzoic acid;4-(4-carboxycyclohexyl)cyclohexane-1-carboxylic acid;4-(4-carboxyphenyl)benzoic acid (PubChem CID 160674040) has the molecular formula C42H48O12 and a molecular weight of 744.83 g/mol. Its IUPAC name is 4-(4-carboxycyclohexyl)benzoic acid;4-(4-carboxycyclohexyl)cyclohexane-1-carboxylic acid;4-(4-carboxyphenyl)benzoic acid.

Molecular Properties

Compound Name4-(4-carboxycyclohexyl)benzoic acid;4-(4-carboxycyclohexyl)cyclohexane-1-carboxylic acid;4-(4-carboxyphenyl)benzoic acid
PubChem CID160674040
Molecular FormulaC42H48O12
Molecular Weight744.83 g/mol
Exact Mass744.31
IUPAC Name4-(4-carboxycyclohexyl)benzoic acid;4-(4-carboxycyclohexyl)cyclohexane-1-carboxylic acid;4-(4-carboxyphenyl)benzoic acid
SMILESO=C(O)C1CCC(C2CCC(C(=O)O)CC2)CC1.O=C(O)c1ccc(-c2ccc(C(=O)O)cc2)cc1.O=C(O)c1ccc(C2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C14H22O4.C14H16O4.C14H10O4/c3*15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18/h9-12H,1-8H2,(H,15,16)(H,17,18);1-2,5-6,10,12H,3-4,7-8H2,(H,15,16)(H,17,18);1-8H,(H,15,16)(H,17,18)
InChIKeyRNHKUBFKMXTVQC-UHFFFAOYSA-N
XLogP8.26
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.83
LogP ≤ 58.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxycyclohexyl)benzoic acid;4-(4-carboxycyclohexyl)cyclohexane-1-carboxylic acid;4-(4-carboxyphenyl)benzoic acid?
The IUPAC name of 4-(4-carboxycyclohexyl)benzoic acid;4-(4-carboxycyclohexyl)cyclohexane-1-carboxylic acid;4-(4-carboxyphenyl)benzoic acid (CID 160674040) is 4-(4-carboxycyclohexyl)benzoic acid;4-(4-carboxycyclohexyl)cyclohexane-1-carboxylic acid;4-(4-carboxyphenyl)benzoic acid.
What is the SMILES notation for 4-(4-carboxycyclohexyl)benzoic acid;4-(4-carboxycyclohexyl)cyclohexane-1-carboxylic acid;4-(4-carboxyphenyl)benzoic acid?
The canonical SMILES for 4-(4-carboxycyclohexyl)benzoic acid;4-(4-carboxycyclohexyl)cyclohexane-1-carboxylic acid;4-(4-carboxyphenyl)benzoic acid is O=C(O)C1CCC(C2CCC(C(=O)O)CC2)CC1.O=C(O)c1ccc(-c2ccc(C(=O)O)cc2)cc1.O=C(O)c1ccc(C2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 4-(4-carboxycyclohexyl)benzoic acid;4-(4-carboxycyclohexyl)cyclohexane-1-carboxylic acid;4-(4-carboxyphenyl)benzoic acid?
The InChIKey is RNHKUBFKMXTVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4.C14H16O4.C14H10O4/c3*15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18/h9-12H,1-8H2,(H,15,16)(H,17,18);1-2,5-6,10,12H,3-4,7-8H2,(H,15,16)(H,17,18);1-8H,(H,15,16)(H,17,18).
What are the key properties of 4-(4-carboxycyclohexyl)benzoic acid;4-(4-carboxycyclohexyl)cyclohexane-1-carboxylic acid;4-(4-carboxyphenyl)benzoic acid?
4-(4-carboxycyclohexyl)benzoic acid;4-(4-carboxycyclohexyl)cyclohexane-1-carboxylic acid;4-(4-carboxyphenyl)benzoic acid has a molecular weight of 744.83 g/mol, XLogP of 8.26, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxycyclohexyl)benzoic acid;4-(4-carboxycyclohexyl)cyclohexane-1-carboxylic acid;4-(4-carboxyphenyl)benzoic acid is sourced from PubChem (CID 160674040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).