1-[(2,4,5-trimethylphenyl)methyl]cyclopentane-1-carboxylic acid

C16H22O2 — CID 82295399

IUPAC1-[(2,4,5-trimethylphenyl)methyl]cyclopentane-1-carboxylic acid
SMILESCc1cc(C)c(CC2(C(=O)O)CCCC2)cc1C
InChIInChI=1S/C16H22O2/c1-11-8-13(3)14(9-12(11)2)10-16(15(17)18)6-4-5-7-16/h8-9H,4-7,10H2,1-3H3,(H,17,18)
InChIKeyRNWUPKQZKMCLEX-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.80
Rot. Bonds3

About 1-[(2,4,5-trimethylphenyl)methyl]cyclopentane-1-carboxylic acid

1-[(2,4,5-trimethylphenyl)methyl]cyclopentane-1-carboxylic acid (PubChem CID 82295399) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-[(2,4,5-trimethylphenyl)methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4,5-trimethylphenyl)methyl]cyclopentane-1-carboxylic acid
PubChem CID82295399
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name1-[(2,4,5-trimethylphenyl)methyl]cyclopentane-1-carboxylic acid
SMILESCc1cc(C)c(CC2(C(=O)O)CCCC2)cc1C
InChIInChI=1S/C16H22O2/c1-11-8-13(3)14(9-12(11)2)10-16(15(17)18)6-4-5-7-16/h8-9H,4-7,10H2,1-3H3,(H,17,18)
InChIKeyRNWUPKQZKMCLEX-UHFFFAOYSA-N
XLogP3.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(4,5-dimethoxy-2-methylphenyl)methyl]cyclobutane-1-carboxylic acid
CID 116929511
1-[[(2,4,5-trimethylphenyl)methylamino]methyl]cyclobutane-1-carboxylic acid
CID 115246521
1-[(2-methoxy-5-methylphenyl)methyl]cyclooctane-1-carboxylic acid
CID 80609485
1-[(5-bromo-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116928808
1-[(5-fluoro-2-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid
CID 105375889
3-[(2,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid
CID 63132715
1-[(4-fluoro-3-methylphenyl)methyl]cyclopentane-1-carboxylic acid
CID 82291603
1-[(2,3,4-trimethylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116928815
1-[(2,5-difluorophenyl)methyl]cyclobutane-1-carboxylic acid
CID 65195023
3-[(2,5-dimethylphenyl)methyl]oxane-3-carboxylic acid
CID 63015767
1-[(3-ethyl-4-methoxyphenyl)methyl]cyclopentane-1-carboxylic acid
CID 82090827
1-[(2-chloro-4-methylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 106865439

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4,5-trimethylphenyl)methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[(2,4,5-trimethylphenyl)methyl]cyclopentane-1-carboxylic acid (CID 82295399) is 1-[(2,4,5-trimethylphenyl)methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[(2,4,5-trimethylphenyl)methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[(2,4,5-trimethylphenyl)methyl]cyclopentane-1-carboxylic acid is Cc1cc(C)c(CC2(C(=O)O)CCCC2)cc1C.
What is the InChIKey of 1-[(2,4,5-trimethylphenyl)methyl]cyclopentane-1-carboxylic acid?
The InChIKey is RNWUPKQZKMCLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-11-8-13(3)14(9-12(11)2)10-16(15(17)18)6-4-5-7-16/h8-9H,4-7,10H2,1-3H3,(H,17,18).
What are the key properties of 1-[(2,4,5-trimethylphenyl)methyl]cyclopentane-1-carboxylic acid?
1-[(2,4,5-trimethylphenyl)methyl]cyclopentane-1-carboxylic acid has a molecular weight of 246.35 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4,5-trimethylphenyl)methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 82295399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).