4-[3-(4-carboxycyclohexyl)cyclohexyl]cyclohexane-1-carboxylic acid

C20H32O4 — CID 22445971

IUPAC4-[3-(4-carboxycyclohexyl)cyclohexyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C2CCCC(C3CCC(C(=O)O)CC3)C2)CC1
InChIInChI=1S/C20H32O4/c21-19(22)15-8-4-13(5-9-15)17-2-1-3-18(12-17)14-6-10-16(11-7-14)20(23)24/h13-18H,1-12H2,(H,21,22)(H,23,24)
InChIKeyKXPGOJGSQUUKKC-UHFFFAOYSA-N
MW336.47 g/mol
LogP4.57
Rot. Bonds4

About 4-[3-(4-carboxycyclohexyl)cyclohexyl]cyclohexane-1-carboxylic acid

4-[3-(4-carboxycyclohexyl)cyclohexyl]cyclohexane-1-carboxylic acid (PubChem CID 22445971) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 4-[3-(4-carboxycyclohexyl)cyclohexyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(4-carboxycyclohexyl)cyclohexyl]cyclohexane-1-carboxylic acid
PubChem CID22445971
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name4-[3-(4-carboxycyclohexyl)cyclohexyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C2CCCC(C3CCC(C(=O)O)CC3)C2)CC1
InChIInChI=1S/C20H32O4/c21-19(22)15-8-4-13(5-9-15)17-2-1-3-18(12-17)14-6-10-16(11-7-14)20(23)24/h13-18H,1-12H2,(H,21,22)(H,23,24)
InChIKeyKXPGOJGSQUUKKC-UHFFFAOYSA-N
XLogP4.57
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid;acetic acid
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bicyclo[4.1.0]heptane-3-carboxylic acid
CID 13203182
2,3,3a,4,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[f]azulene
CID 123828031
4-cyclobutylbicyclo[6.1.0]nonane
CID 123166023
cyclohexane-1,4-dicarboxylic acid;cyclopentane-1,3-dicarboxylic acid
CID 161475893
cyclobutanecarboxylic acid;hydrofluoride
CID 161438543
cyclohexane-1,4-dicarboxylic acid;hydrobromide
CID 70215185
cyclopropanecarboxylic acid;hydroiodide
CID 67700319
tricyclo[4.3.1.12,5]undecane
CID 13070377
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-ylcarbamoyl)piperidine-4-carboxylic acid
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bicyclo[3.1.0]hexane;2-oxopropanoic acid
CID 174962132

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-carboxycyclohexyl)cyclohexyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-(4-carboxycyclohexyl)cyclohexyl]cyclohexane-1-carboxylic acid (CID 22445971) is 4-[3-(4-carboxycyclohexyl)cyclohexyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-(4-carboxycyclohexyl)cyclohexyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-(4-carboxycyclohexyl)cyclohexyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(C2CCCC(C3CCC(C(=O)O)CC3)C2)CC1.
What is the InChIKey of 4-[3-(4-carboxycyclohexyl)cyclohexyl]cyclohexane-1-carboxylic acid?
The InChIKey is KXPGOJGSQUUKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c21-19(22)15-8-4-13(5-9-15)17-2-1-3-18(12-17)14-6-10-16(11-7-14)20(23)24/h13-18H,1-12H2,(H,21,22)(H,23,24).
What are the key properties of 4-[3-(4-carboxycyclohexyl)cyclohexyl]cyclohexane-1-carboxylic acid?
4-[3-(4-carboxycyclohexyl)cyclohexyl]cyclohexane-1-carboxylic acid has a molecular weight of 336.47 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-carboxycyclohexyl)cyclohexyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 22445971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).