1-[2-(4-methoxyphenyl)ethyl]-3-methylcyclopentane-1-carboxylic acid

C16H22O3 — CID 79428861

IUPAC1-[2-(4-methoxyphenyl)ethyl]-3-methylcyclopentane-1-carboxylic acid
SMILESCOc1ccc(CCC2(C(=O)O)CCC(C)C2)cc1
InChIInChI=1S/C16H22O3/c1-12-7-9-16(11-12,15(17)18)10-8-13-3-5-14(19-2)6-4-13/h3-6,12H,7-11H2,1-2H3,(H,17,18)
InChIKeyRCKGEMUPQDMUFH-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.52
Rot. Bonds5

About 1-[2-(4-methoxyphenyl)ethyl]-3-methylcyclopentane-1-carboxylic acid

1-[2-(4-methoxyphenyl)ethyl]-3-methylcyclopentane-1-carboxylic acid (PubChem CID 79428861) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)ethyl]-3-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)ethyl]-3-methylcyclopentane-1-carboxylic acid
PubChem CID79428861
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name1-[2-(4-methoxyphenyl)ethyl]-3-methylcyclopentane-1-carboxylic acid
SMILESCOc1ccc(CCC2(C(=O)O)CCC(C)C2)cc1
InChIInChI=1S/C16H22O3/c1-12-7-9-16(11-12,15(17)18)10-8-13-3-5-14(19-2)6-4-13/h3-6,12H,7-11H2,1-2H3,(H,17,18)
InChIKeyRCKGEMUPQDMUFH-UHFFFAOYSA-N
XLogP3.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-1-(2-pyridin-4-ylethyl)cyclohexane-1-carboxylic acid
CID 79425636
3-[2-(4-methoxyphenyl)ethyl]oxane-3-carboxylic acid
CID 103719445
1-[2-(4-methoxyphenyl)ethyl]-2,4-dimethylcyclohexan-1-ol
CID 65444720
1-[2-(4-methoxyphenyl)ethyl]-3-methylcyclobutan-1-ol
CID 103564336
1-[2-(3-bromophenoxy)ethyl]-3-methylcyclopentane-1-carboxylic acid
CID 65402118
1-(aminomethyl)-N-[2-(4-methoxyphenyl)ethyl]-3-methylcyclobutane-1-carboxamide
CID 80587190
1-[(4-methoxyphenyl)methyl]cyclohexane-1-carboxylic acid
CID 22660130
[1-(aminomethyl)-4-methylcyclohexyl]-(4-methoxyphenyl)methanone
CID 116604118
1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 43396506
1-[2-(4-methoxyphenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79370835
4-benzyl-1-[3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid
CID 22241020
1-(aminomethyl)-4-(4-methoxybenzoyl)cyclohexane-1-carboxylic acid
CID 66719016

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-3-methylcyclopentane-1-carboxylic acid?
The IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-3-methylcyclopentane-1-carboxylic acid (CID 79428861) is 1-[2-(4-methoxyphenyl)ethyl]-3-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)ethyl]-3-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[2-(4-methoxyphenyl)ethyl]-3-methylcyclopentane-1-carboxylic acid is COc1ccc(CCC2(C(=O)O)CCC(C)C2)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)ethyl]-3-methylcyclopentane-1-carboxylic acid?
The InChIKey is RCKGEMUPQDMUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-12-7-9-16(11-12,15(17)18)10-8-13-3-5-14(19-2)6-4-13/h3-6,12H,7-11H2,1-2H3,(H,17,18).
What are the key properties of 1-[2-(4-methoxyphenyl)ethyl]-3-methylcyclopentane-1-carboxylic acid?
1-[2-(4-methoxyphenyl)ethyl]-3-methylcyclopentane-1-carboxylic acid has a molecular weight of 262.35 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)ethyl]-3-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 79428861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).