4-methoxycarbonylcyclohexane-1,2-dicarboxylic acid

C10H14O6 — CID 23443945

IUPAC4-methoxycarbonylcyclohexane-1,2-dicarboxylic acid
SMILESCOC(=O)C1CCC(C(=O)O)C(C(=O)O)C1
InChIInChI=1S/C10H14O6/c1-16-10(15)5-2-3-6(8(11)12)7(4-5)9(13)14/h5-7H,2-4H2,1H3,(H,11,12)(H,13,14)
InChIKeyDFBFBFAELBRSIY-UHFFFAOYSA-N
MW230.22 g/mol
LogP0.36
Rot. Bonds3

About 4-methoxycarbonylcyclohexane-1,2-dicarboxylic acid

4-methoxycarbonylcyclohexane-1,2-dicarboxylic acid (PubChem CID 23443945) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is 4-methoxycarbonylcyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name4-methoxycarbonylcyclohexane-1,2-dicarboxylic acid
PubChem CID23443945
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Name4-methoxycarbonylcyclohexane-1,2-dicarboxylic acid
SMILESCOC(=O)C1CCC(C(=O)O)C(C(=O)O)C1
InChIInChI=1S/C10H14O6/c1-16-10(15)5-2-3-6(8(11)12)7(4-5)9(13)14/h5-7H,2-4H2,1H3,(H,11,12)(H,13,14)
InChIKeyDFBFBFAELBRSIY-UHFFFAOYSA-N
XLogP0.36
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-methoxycarbonylcyclohexane-1,2-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-(1S,3R)-3-methoxycarbonylcyclopentane-1-carboxylic acid
CID 10888375
3,4-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66983998
trimethyl (1R,2R,4R)-cyclohexane-1,2,4-tricarboxylate
CID 12616208
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
2-methoxycarbonyl-4-methylcyclohexane-1-carboxylic acid
CID 58841229
cis-methyl (1S,3R)-3-(methylamino)cyclopentane-1-carboxylate
CID 90378778
(1S,2S,4R,5S)-4,5-dihydroxy-2-methoxycarbonylcyclohexane-1-carboxylic acid
CID 10856936
methyl (1R)-3-hydroxycyclopentane-1-carboxylate
CID 90130718
cis-methyl (1S,3R)-3-hydroxycyclopentane-1-carboxylate
CID 58928079
dimethyl 2-chlorocyclohexane-1,4-dicarboxylate
CID 66809701
methane;3-methylcyclohexane-1-carboxylic acid;methyl 3-methylcyclohexane-1-carboxylate
CID 165044435
5-[4,5-dicarboxy-2-(2,4,5-tricarboxycycloheptanecarbonyl)oxycarbonylcycloheptanecarbonyl]oxycarbonylcycloheptane-1,2,4-tricarboxylic acid
CID 178076206

Frequently Asked Questions

What is the IUPAC name of 4-methoxycarbonylcyclohexane-1,2-dicarboxylic acid?
The IUPAC name of 4-methoxycarbonylcyclohexane-1,2-dicarboxylic acid (CID 23443945) is 4-methoxycarbonylcyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for 4-methoxycarbonylcyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for 4-methoxycarbonylcyclohexane-1,2-dicarboxylic acid is COC(=O)C1CCC(C(=O)O)C(C(=O)O)C1.
What is the InChIKey of 4-methoxycarbonylcyclohexane-1,2-dicarboxylic acid?
The InChIKey is DFBFBFAELBRSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O6/c1-16-10(15)5-2-3-6(8(11)12)7(4-5)9(13)14/h5-7H,2-4H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 4-methoxycarbonylcyclohexane-1,2-dicarboxylic acid?
4-methoxycarbonylcyclohexane-1,2-dicarboxylic acid has a molecular weight of 230.22 g/mol, XLogP of 0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxycarbonylcyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 23443945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).