4-methoxy-1-phenylcyclohexane-1-carboxylic acid

C14H18O3 — CID 23294898

IUPAC4-methoxy-1-phenylcyclohexane-1-carboxylic acid
SMILESCOC1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C14H18O3/c1-17-12-7-9-14(10-8-12,13(15)16)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,15,16)
InChIKeyAGTQEBDKTIZDCC-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.60
Rot. Bonds3

About 4-methoxy-1-phenylcyclohexane-1-carboxylic acid

4-methoxy-1-phenylcyclohexane-1-carboxylic acid (PubChem CID 23294898) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is 4-methoxy-1-phenylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methoxy-1-phenylcyclohexane-1-carboxylic acid
PubChem CID23294898
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name4-methoxy-1-phenylcyclohexane-1-carboxylic acid
SMILESCOC1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C14H18O3/c1-17-12-7-9-14(10-8-12,13(15)16)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,15,16)
InChIKeyAGTQEBDKTIZDCC-UHFFFAOYSA-N
XLogP2.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-phenylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-methoxy-1-phenylcyclohexane-1-carboxylic acid (CID 23294898) is 4-methoxy-1-phenylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methoxy-1-phenylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methoxy-1-phenylcyclohexane-1-carboxylic acid is COC1CCC(C(=O)O)(c2ccccc2)CC1.
What is the InChIKey of 4-methoxy-1-phenylcyclohexane-1-carboxylic acid?
The InChIKey is AGTQEBDKTIZDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-17-12-7-9-14(10-8-12,13(15)16)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,15,16).
What are the key properties of 4-methoxy-1-phenylcyclohexane-1-carboxylic acid?
4-methoxy-1-phenylcyclohexane-1-carboxylic acid has a molecular weight of 234.30 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-phenylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 23294898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).