3,5-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid

C11H16O6 — CID 23444132

IUPAC3,5-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCOC(=O)C1CC(C(=O)O)CC(C(=O)OC)C1
InChIInChI=1S/C11H16O6/c1-16-10(14)7-3-6(9(12)13)4-8(5-7)11(15)17-2/h6-8H,3-5H2,1-2H3,(H,12,13)
InChIKeyPZFDNDQDHXLHPE-UHFFFAOYSA-N
MW244.24 g/mol
LogP0.45
Rot. Bonds3

About 3,5-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid

3,5-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 23444132) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is 3,5-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3,5-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID23444132
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name3,5-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCOC(=O)C1CC(C(=O)O)CC(C(=O)OC)C1
InChIInChI=1S/C11H16O6/c1-16-10(14)7-3-6(9(12)13)4-8(5-7)11(15)17-2/h6-8H,3-5H2,1-2H3,(H,12,13)
InChIKeyPZFDNDQDHXLHPE-UHFFFAOYSA-N
XLogP0.45
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-hydroxy-5-methoxycarbonylcyclohexane-1-carboxylic acid
CID 67108290
cis-(1S,3R)-3-methoxycarbonylcyclopentane-1-carboxylic acid
CID 10888375
dimethyl (3R)-5-acetylcyclohexane-1,3-dicarboxylate
CID 135297796
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
methyl 3-(methylamino)cyclobutane-1-carboxylate
CID 122164415
methyl 3-(hydroxycarbamoyl)cyclobutane-1-carboxylate
CID 130678698
trans-dimethyl (1R,3R)-cyclohexane-1,3-dicarboxylate
CID 83819230
3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid
CID 23443973
cyclopentanecarboxylic acid;methane;methyl cyclopentanecarboxylate
CID 162270399
3,4-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66983998
dimethyl (3R,5R)-piperidine-3,5-dicarboxylate
CID 69137212
methyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate
CID 13173315

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3,5-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid (CID 23444132) is 3,5-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3,5-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3,5-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid is COC(=O)C1CC(C(=O)O)CC(C(=O)OC)C1.
What is the InChIKey of 3,5-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is PZFDNDQDHXLHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6/c1-16-10(14)7-3-6(9(12)13)4-8(5-7)11(15)17-2/h6-8H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 3,5-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid?
3,5-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 244.24 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 23444132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).