5-ethenyl-3-methyl-2-[2-(4-methylphenyl)propan-2-yloxycarbonyl]cyclopentane-1-carboxylic acid

C20H26O4 — CID 170049549

IUPAC5-ethenyl-3-methyl-2-[2-(4-methylphenyl)propan-2-yloxycarbonyl]cyclopentane-1-carboxylic acid
SMILESC=CC1CC(C)C(C(=O)OC(C)(C)c2ccc(C)cc2)C1C(=O)O
InChIInChI=1S/C20H26O4/c1-6-14-11-13(3)16(17(14)18(21)22)19(23)24-20(4,5)15-9-7-12(2)8-10-15/h6-10,13-14,16-17H,1,11H2,2-5H3,(H,21,22)
InChIKeyGWAHNINOMWYPEK-UHFFFAOYSA-N
MW330.42 g/mol
LogP3.93
Rot. Bonds5

About 5-ethenyl-3-methyl-2-[2-(4-methylphenyl)propan-2-yloxycarbonyl]cyclopentane-1-carboxylic acid

5-ethenyl-3-methyl-2-[2-(4-methylphenyl)propan-2-yloxycarbonyl]cyclopentane-1-carboxylic acid (PubChem CID 170049549) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is 5-ethenyl-3-methyl-2-[2-(4-methylphenyl)propan-2-yloxycarbonyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name5-ethenyl-3-methyl-2-[2-(4-methylphenyl)propan-2-yloxycarbonyl]cyclopentane-1-carboxylic acid
PubChem CID170049549
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name5-ethenyl-3-methyl-2-[2-(4-methylphenyl)propan-2-yloxycarbonyl]cyclopentane-1-carboxylic acid
SMILESC=CC1CC(C)C(C(=O)OC(C)(C)c2ccc(C)cc2)C1C(=O)O
InChIInChI=1S/C20H26O4/c1-6-14-11-13(3)16(17(14)18(21)22)19(23)24-20(4,5)15-9-7-12(2)8-10-15/h6-10,13-14,16-17H,1,11H2,2-5H3,(H,21,22)
InChIKeyGWAHNINOMWYPEK-UHFFFAOYSA-N
XLogP3.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-3-methyl-2-[2-(4-methylphenyl)propan-2-yloxycarbonyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 5-ethenyl-3-methyl-2-[2-(4-methylphenyl)propan-2-yloxycarbonyl]cyclopentane-1-carboxylic acid (CID 170049549) is 5-ethenyl-3-methyl-2-[2-(4-methylphenyl)propan-2-yloxycarbonyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 5-ethenyl-3-methyl-2-[2-(4-methylphenyl)propan-2-yloxycarbonyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 5-ethenyl-3-methyl-2-[2-(4-methylphenyl)propan-2-yloxycarbonyl]cyclopentane-1-carboxylic acid is C=CC1CC(C)C(C(=O)OC(C)(C)c2ccc(C)cc2)C1C(=O)O.
What is the InChIKey of 5-ethenyl-3-methyl-2-[2-(4-methylphenyl)propan-2-yloxycarbonyl]cyclopentane-1-carboxylic acid?
The InChIKey is GWAHNINOMWYPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c1-6-14-11-13(3)16(17(14)18(21)22)19(23)24-20(4,5)15-9-7-12(2)8-10-15/h6-10,13-14,16-17H,1,11H2,2-5H3,(H,21,22).
What are the key properties of 5-ethenyl-3-methyl-2-[2-(4-methylphenyl)propan-2-yloxycarbonyl]cyclopentane-1-carboxylic acid?
5-ethenyl-3-methyl-2-[2-(4-methylphenyl)propan-2-yloxycarbonyl]cyclopentane-1-carboxylic acid has a molecular weight of 330.42 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-3-methyl-2-[2-(4-methylphenyl)propan-2-yloxycarbonyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 170049549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).