1-[(2,3,4-trimethylphenyl)methyl]cyclopropane-1-carboxylic acid

C14H18O2 — CID 116928815

IUPAC1-[(2,3,4-trimethylphenyl)methyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(CC2(C(=O)O)CC2)c(C)c1C
InChIInChI=1S/C14H18O2/c1-9-4-5-12(11(3)10(9)2)8-14(6-7-14)13(15)16/h4-5H,6-8H2,1-3H3,(H,15,16)
InChIKeyCELBZKGHNHJVLY-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.02
Rot. Bonds3

About 1-[(2,3,4-trimethylphenyl)methyl]cyclopropane-1-carboxylic acid

1-[(2,3,4-trimethylphenyl)methyl]cyclopropane-1-carboxylic acid (PubChem CID 116928815) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 1-[(2,3,4-trimethylphenyl)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2,3,4-trimethylphenyl)methyl]cyclopropane-1-carboxylic acid
PubChem CID116928815
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name1-[(2,3,4-trimethylphenyl)methyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(CC2(C(=O)O)CC2)c(C)c1C
InChIInChI=1S/C14H18O2/c1-9-4-5-12(11(3)10(9)2)8-14(6-7-14)13(15)16/h4-5H,6-8H2,1-3H3,(H,15,16)
InChIKeyCELBZKGHNHJVLY-UHFFFAOYSA-N
XLogP3.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-[(2,3,4-trimethylphenyl)methyl]cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3,4-trimethylphenyl)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(2,3,4-trimethylphenyl)methyl]cyclopropane-1-carboxylic acid (CID 116928815) is 1-[(2,3,4-trimethylphenyl)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(2,3,4-trimethylphenyl)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(2,3,4-trimethylphenyl)methyl]cyclopropane-1-carboxylic acid is Cc1ccc(CC2(C(=O)O)CC2)c(C)c1C.
What is the InChIKey of 1-[(2,3,4-trimethylphenyl)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is CELBZKGHNHJVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-9-4-5-12(11(3)10(9)2)8-14(6-7-14)13(15)16/h4-5H,6-8H2,1-3H3,(H,15,16).
What are the key properties of 1-[(2,3,4-trimethylphenyl)methyl]cyclopropane-1-carboxylic acid?
1-[(2,3,4-trimethylphenyl)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 218.30 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3,4-trimethylphenyl)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 116928815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).