4-(3,4,5-trimethylphenoxy)carbonylcyclohexane-1-carboxylic acid

C17H22O4 — CID 131982134

IUPAC4-(3,4,5-trimethylphenoxy)carbonylcyclohexane-1-carboxylic acid
SMILESCc1cc(OC(=O)C2CCC(C(=O)O)CC2)cc(C)c1C
InChIInChI=1S/C17H22O4/c1-10-8-15(9-11(2)12(10)3)21-17(20)14-6-4-13(5-7-14)16(18)19/h8-9,13-14H,4-7H2,1-3H3,(H,18,19)
InChIKeyOVUVAGICBUOIAK-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.41
Rot. Bonds3

About 4-(3,4,5-trimethylphenoxy)carbonylcyclohexane-1-carboxylic acid

4-(3,4,5-trimethylphenoxy)carbonylcyclohexane-1-carboxylic acid (PubChem CID 131982134) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 4-(3,4,5-trimethylphenoxy)carbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(3,4,5-trimethylphenoxy)carbonylcyclohexane-1-carboxylic acid
PubChem CID131982134
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name4-(3,4,5-trimethylphenoxy)carbonylcyclohexane-1-carboxylic acid
SMILESCc1cc(OC(=O)C2CCC(C(=O)O)CC2)cc(C)c1C
InChIInChI=1S/C17H22O4/c1-10-8-15(9-11(2)12(10)3)21-17(20)14-6-4-13(5-7-14)16(18)19/h8-9,13-14H,4-7H2,1-3H3,(H,18,19)
InChIKeyOVUVAGICBUOIAK-UHFFFAOYSA-N
XLogP3.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4,5-trimethylphenoxy)carbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-(3,4,5-trimethylphenoxy)carbonylcyclohexane-1-carboxylic acid (CID 131982134) is 4-(3,4,5-trimethylphenoxy)carbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(3,4,5-trimethylphenoxy)carbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(3,4,5-trimethylphenoxy)carbonylcyclohexane-1-carboxylic acid is Cc1cc(OC(=O)C2CCC(C(=O)O)CC2)cc(C)c1C.
What is the InChIKey of 4-(3,4,5-trimethylphenoxy)carbonylcyclohexane-1-carboxylic acid?
The InChIKey is OVUVAGICBUOIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-10-8-15(9-11(2)12(10)3)21-17(20)14-6-4-13(5-7-14)16(18)19/h8-9,13-14H,4-7H2,1-3H3,(H,18,19).
What are the key properties of 4-(3,4,5-trimethylphenoxy)carbonylcyclohexane-1-carboxylic acid?
4-(3,4,5-trimethylphenoxy)carbonylcyclohexane-1-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,5-trimethylphenoxy)carbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 131982134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).