3,4-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid

C11H16O6 — CID 66983998

IUPAC3,4-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCOC(=O)C1CCC(C(=O)O)CC1C(=O)OC
InChIInChI=1S/C11H16O6/c1-16-10(14)7-4-3-6(9(12)13)5-8(7)11(15)17-2/h6-8H,3-5H2,1-2H3,(H,12,13)
InChIKeyMPJHXWWTSYHQBA-UHFFFAOYSA-N
MW244.24 g/mol
LogP0.45
Rot. Bonds3

About 3,4-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid

3,4-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 66983998) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is 3,4-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3,4-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID66983998
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name3,4-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCOC(=O)C1CCC(C(=O)O)CC1C(=O)OC
InChIInChI=1S/C11H16O6/c1-16-10(14)7-4-3-6(9(12)13)5-8(7)11(15)17-2/h6-8H,3-5H2,1-2H3,(H,12,13)
InChIKeyMPJHXWWTSYHQBA-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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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3,4-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid (CID 66983998) is 3,4-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3,4-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3,4-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid is COC(=O)C1CCC(C(=O)O)CC1C(=O)OC.
What is the InChIKey of 3,4-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is MPJHXWWTSYHQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6/c1-16-10(14)7-4-3-6(9(12)13)5-8(7)11(15)17-2/h6-8H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 3,4-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid?
3,4-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 3,4-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66983998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).