benzene;1-cyclohexylcyclohexane-1,2-dicarboxylic acid

C20H28O4 — CID 174291946

IUPACbenzene;1-cyclohexylcyclohexane-1,2-dicarboxylic acid
SMILESO=C(O)C1CCCCC1(C(=O)O)C1CCCCC1.c1ccccc1
InChIInChI=1S/C14H22O4.C6H6/c15-12(16)11-8-4-5-9-14(11,13(17)18)10-6-2-1-3-7-10;1-2-4-6-5-3-1/h10-11H,1-9H2,(H,15,16)(H,17,18);1-6H
InChIKeyOBKHSNPXROSBDR-UHFFFAOYSA-N
MW332.44 g/mol
LogP4.60
Rot. Bonds3

About benzene;1-cyclohexylcyclohexane-1,2-dicarboxylic acid

benzene;1-cyclohexylcyclohexane-1,2-dicarboxylic acid (PubChem CID 174291946) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is benzene;1-cyclohexylcyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Namebenzene;1-cyclohexylcyclohexane-1,2-dicarboxylic acid
PubChem CID174291946
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Namebenzene;1-cyclohexylcyclohexane-1,2-dicarboxylic acid
SMILESO=C(O)C1CCCCC1(C(=O)O)C1CCCCC1.c1ccccc1
InChIInChI=1S/C14H22O4.C6H6/c15-12(16)11-8-4-5-9-14(11,13(17)18)10-6-2-1-3-7-10;1-2-4-6-5-3-1/h10-11H,1-9H2,(H,15,16)(H,17,18);1-6H
InChIKeyOBKHSNPXROSBDR-UHFFFAOYSA-N
XLogP4.60
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzene;1-cyclohexylcyclohexane-1,2-dicarboxylic acid?
The IUPAC name of benzene;1-cyclohexylcyclohexane-1,2-dicarboxylic acid (CID 174291946) is benzene;1-cyclohexylcyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for benzene;1-cyclohexylcyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for benzene;1-cyclohexylcyclohexane-1,2-dicarboxylic acid is O=C(O)C1CCCCC1(C(=O)O)C1CCCCC1.c1ccccc1.
What is the InChIKey of benzene;1-cyclohexylcyclohexane-1,2-dicarboxylic acid?
The InChIKey is OBKHSNPXROSBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4.C6H6/c15-12(16)11-8-4-5-9-14(11,13(17)18)10-6-2-1-3-7-10;1-2-4-6-5-3-1/h10-11H,1-9H2,(H,15,16)(H,17,18);1-6H.
What are the key properties of benzene;1-cyclohexylcyclohexane-1,2-dicarboxylic acid?
benzene;1-cyclohexylcyclohexane-1,2-dicarboxylic acid has a molecular weight of 332.44 g/mol, XLogP of 4.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1-cyclohexylcyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 174291946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).