4-methoxy-1-methylcyclohexane-1-carboxylic acid

C9H16O3 — CID 59419718

IUPAC4-methoxy-1-methylcyclohexane-1-carboxylic acid
SMILESCOC1CCC(C)(C(=O)O)CC1
InChIInChI=1S/C9H16O3/c1-9(8(10)11)5-3-7(12-2)4-6-9/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeySGLPKMBIHAOCST-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.67
Rot. Bonds2

About 4-methoxy-1-methylcyclohexane-1-carboxylic acid

4-methoxy-1-methylcyclohexane-1-carboxylic acid (PubChem CID 59419718) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 4-methoxy-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methoxy-1-methylcyclohexane-1-carboxylic acid
PubChem CID59419718
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name4-methoxy-1-methylcyclohexane-1-carboxylic acid
SMILESCOC1CCC(C)(C(=O)O)CC1
InChIInChI=1S/C9H16O3/c1-9(8(10)11)5-3-7(12-2)4-6-9/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeySGLPKMBIHAOCST-UHFFFAOYSA-N
XLogP1.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-methoxy-1-methylcyclohexane-1-carboxylic acid (CID 59419718) is 4-methoxy-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methoxy-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methoxy-1-methylcyclohexane-1-carboxylic acid is COC1CCC(C)(C(=O)O)CC1.
What is the InChIKey of 4-methoxy-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is SGLPKMBIHAOCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-9(8(10)11)5-3-7(12-2)4-6-9/h7H,3-6H2,1-2H3,(H,10,11).
What are the key properties of 4-methoxy-1-methylcyclohexane-1-carboxylic acid?
4-methoxy-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 172.22 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 59419718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).