1-(3-butoxyphenyl)cyclopentane-1-carboxylic acid

C16H22O3 — CID 595010

IUPAC1-(3-butoxyphenyl)cyclopentane-1-carboxylic acid
SMILESCCCCOc1cccc(C2(C(=O)O)CCCC2)c1
InChIInChI=1S/C16H22O3/c1-2-3-11-19-14-8-6-7-13(12-14)16(15(17)18)9-4-5-10-16/h6-8,12H,2-5,9-11H2,1H3,(H,17,18)
InChIKeyBMLFANTYXLEGAZ-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.76
Rot. Bonds6

About 1-(3-butoxyphenyl)cyclopentane-1-carboxylic acid

1-(3-butoxyphenyl)cyclopentane-1-carboxylic acid (PubChem CID 595010) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-(3-butoxyphenyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-butoxyphenyl)cyclopentane-1-carboxylic acid
PubChem CID595010
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name1-(3-butoxyphenyl)cyclopentane-1-carboxylic acid
SMILESCCCCOc1cccc(C2(C(=O)O)CCCC2)c1
InChIInChI=1S/C16H22O3/c1-2-3-11-19-14-8-6-7-13(12-14)16(15(17)18)9-4-5-10-16/h6-8,12H,2-5,9-11H2,1H3,(H,17,18)
InChIKeyBMLFANTYXLEGAZ-UHFFFAOYSA-N
XLogP3.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxyphenyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(3-butoxyphenyl)cyclopentane-1-carboxylic acid (CID 595010) is 1-(3-butoxyphenyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(3-butoxyphenyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(3-butoxyphenyl)cyclopentane-1-carboxylic acid is CCCCOc1cccc(C2(C(=O)O)CCCC2)c1.
What is the InChIKey of 1-(3-butoxyphenyl)cyclopentane-1-carboxylic acid?
The InChIKey is BMLFANTYXLEGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-2-3-11-19-14-8-6-7-13(12-14)16(15(17)18)9-4-5-10-16/h6-8,12H,2-5,9-11H2,1H3,(H,17,18).
What are the key properties of 1-(3-butoxyphenyl)cyclopentane-1-carboxylic acid?
1-(3-butoxyphenyl)cyclopentane-1-carboxylic acid has a molecular weight of 262.35 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxyphenyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 595010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).