3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-2-methylphenyl]propanoic acid

C21H28O3 — CID 139480051

IUPAC3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-2-methylphenyl]propanoic acid
SMILESCc1cc(OCC2=C(C3CCCC3)CCC2)ccc1CCC(=O)O
InChIInChI=1S/C21H28O3/c1-15-13-19(11-9-16(15)10-12-21(22)23)24-14-18-7-4-8-20(18)17-5-2-3-6-17/h9,11,13,17H,2-8,10,12,14H2,1H3,(H,22,23)
InChIKeyLBPJNZUQAIDMCV-UHFFFAOYSA-N
MW328.45 g/mol
LogP5.06
Rot. Bonds7

About 3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-2-methylphenyl]propanoic acid

3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-2-methylphenyl]propanoic acid (PubChem CID 139480051) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is 3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-2-methylphenyl]propanoic acid
PubChem CID139480051
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-2-methylphenyl]propanoic acid
SMILESCc1cc(OCC2=C(C3CCCC3)CCC2)ccc1CCC(=O)O
InChIInChI=1S/C21H28O3/c1-15-13-19(11-9-16(15)10-12-21(22)23)24-14-18-7-4-8-20(18)17-5-2-3-6-17/h9,11,13,17H,2-8,10,12,14H2,1H3,(H,22,23)
InChIKeyLBPJNZUQAIDMCV-UHFFFAOYSA-N
XLogP5.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.45
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-chloro-4-[(2-cyclobutylcyclopenten-1-yl)methoxy]phenyl]propanoic acid
CID 139480430
3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]phenyl]propanoic acid
CID 139480413
3-[4-[(2-cyclopropylcyclopenten-1-yl)methoxy]-5-fluoro-2-methylphenyl]propanoic acid
CID 139480316
3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-2-(1,1-difluoropropyl)-6-methylphenyl]propanoic acid
CID 139480830
3-(2-methyl-4-phenylmethoxyphenyl)propanoic acid
CID 59522903
3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-3-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
CID 162702531
3-[4-[(4-cyclopentyl-3,6-dihydro-2H-pyran-5-yl)methoxy]phenyl]propanoic acid
CID 139476601
3-[4-[[2-[(3-methylphenyl)methyl]cyclopenten-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid
CID 162702634
3-[4-[[2-(2-bicyclo[3.1.0]hexanyl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid
CID 139480433
3-[2-chloro-4-[[2-(4-fluorophenyl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid
CID 139480419
3-[4-[(2-benzylcyclohexen-1-yl)methoxy]-2-(1,1-difluoropropyl)phenyl]propanoic acid
CID 153340320
3-[4-[(2-benzylcyclohexen-1-yl)methoxy]-2-[difluoro(phosphanyl)methyl]phenyl]propanoic acid
CID 139479921

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-2-methylphenyl]propanoic acid (CID 139480051) is 3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-2-methylphenyl]propanoic acid is Cc1cc(OCC2=C(C3CCCC3)CCC2)ccc1CCC(=O)O.
What is the InChIKey of 3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-2-methylphenyl]propanoic acid?
The InChIKey is LBPJNZUQAIDMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O3/c1-15-13-19(11-9-16(15)10-12-21(22)23)24-14-18-7-4-8-20(18)17-5-2-3-6-17/h9,11,13,17H,2-8,10,12,14H2,1H3,(H,22,23).
What are the key properties of 3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-2-methylphenyl]propanoic acid?
3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-2-methylphenyl]propanoic acid has a molecular weight of 328.45 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 139480051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).