3-methoxycyclohexane-1,1-dicarboxylic acid

C9H14O5 — CID 18968479

IUPAC3-methoxycyclohexane-1,1-dicarboxylic acid
SMILESCOC1CCCC(C(=O)O)(C(=O)O)C1
InChIInChI=1S/C9H14O5/c1-14-6-3-2-4-9(5-6,7(10)11)8(12)13/h6H,2-5H2,1H3,(H,10,11)(H,12,13)
InChIKeyIRKQCGMKYWBYKR-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.73
Rot. Bonds3

About 3-methoxycyclohexane-1,1-dicarboxylic acid

3-methoxycyclohexane-1,1-dicarboxylic acid (PubChem CID 18968479) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is 3-methoxycyclohexane-1,1-dicarboxylic acid.

Molecular Properties

Compound Name3-methoxycyclohexane-1,1-dicarboxylic acid
PubChem CID18968479
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name3-methoxycyclohexane-1,1-dicarboxylic acid
SMILESCOC1CCCC(C(=O)O)(C(=O)O)C1
InChIInChI=1S/C9H14O5/c1-14-6-3-2-4-9(5-6,7(10)11)8(12)13/h6H,2-5H2,1H3,(H,10,11)(H,12,13)
InChIKeyIRKQCGMKYWBYKR-UHFFFAOYSA-N
XLogP0.73
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxycyclohexane-1,1-dicarboxylic acid?
The IUPAC name of 3-methoxycyclohexane-1,1-dicarboxylic acid (CID 18968479) is 3-methoxycyclohexane-1,1-dicarboxylic acid.
What is the SMILES notation for 3-methoxycyclohexane-1,1-dicarboxylic acid?
The canonical SMILES for 3-methoxycyclohexane-1,1-dicarboxylic acid is COC1CCCC(C(=O)O)(C(=O)O)C1.
What is the InChIKey of 3-methoxycyclohexane-1,1-dicarboxylic acid?
The InChIKey is IRKQCGMKYWBYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-14-6-3-2-4-9(5-6,7(10)11)8(12)13/h6H,2-5H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 3-methoxycyclohexane-1,1-dicarboxylic acid?
3-methoxycyclohexane-1,1-dicarboxylic acid has a molecular weight of 202.21 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycyclohexane-1,1-dicarboxylic acid is sourced from PubChem (CID 18968479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).