3,4-dimethoxycyclohexane-1-carboxylic acid

C9H16O4 — CID 54025124

IUPAC3,4-dimethoxycyclohexane-1-carboxylic acid
SMILESCOC1CCC(C(=O)O)CC1OC
InChIInChI=1S/C9H16O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h6-8H,3-5H2,1-2H3,(H,10,11)
InChIKeyLBQPMGLKJIXMKA-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.90
Rot. Bonds3

About 3,4-dimethoxycyclohexane-1-carboxylic acid

3,4-dimethoxycyclohexane-1-carboxylic acid (PubChem CID 54025124) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 3,4-dimethoxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3,4-dimethoxycyclohexane-1-carboxylic acid
PubChem CID54025124
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name3,4-dimethoxycyclohexane-1-carboxylic acid
SMILESCOC1CCC(C(=O)O)CC1OC
InChIInChI=1S/C9H16O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h6-8H,3-5H2,1-2H3,(H,10,11)
InChIKeyLBQPMGLKJIXMKA-UHFFFAOYSA-N
XLogP0.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxycyclohexane-1-carboxylic acid?
The IUPAC name of 3,4-dimethoxycyclohexane-1-carboxylic acid (CID 54025124) is 3,4-dimethoxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 3,4-dimethoxycyclohexane-1-carboxylic acid?
The canonical SMILES for 3,4-dimethoxycyclohexane-1-carboxylic acid is COC1CCC(C(=O)O)CC1OC.
What is the InChIKey of 3,4-dimethoxycyclohexane-1-carboxylic acid?
The InChIKey is LBQPMGLKJIXMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h6-8H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 3,4-dimethoxycyclohexane-1-carboxylic acid?
3,4-dimethoxycyclohexane-1-carboxylic acid has a molecular weight of 188.22 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 54025124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).