[2-oxo-2-[(1R)-1,2,2-trimethylcyclopent-3-en-1-yl]ethyl] 3-(4-methylphenyl)propanoate

C20H26O3 — CID 156677156

IUPAC[2-oxo-2-[(1R)-1,2,2-trimethylcyclopent-3-en-1-yl]ethyl] 3-(4-methylphenyl)propanoate
SMILESCc1ccc(CCC(=O)OCC(=O)[C@]2(C)CC=CC2(C)C)cc1
InChIInChI=1S/C20H26O3/c1-15-6-8-16(9-7-15)10-11-18(22)23-14-17(21)20(4)13-5-12-19(20,2)3/h5-9,12H,10-11,13-14H2,1-4H3/t20-/m0/s1
InChIKeyJQBBQSCKRQFLIA-FQEVSTJZSA-N
MW314.42 g/mol
LogP4.03
Rot. Bonds6

About [2-oxo-2-[(1R)-1,2,2-trimethylcyclopent-3-en-1-yl]ethyl] 3-(4-methylphenyl)propanoate

[2-oxo-2-[(1R)-1,2,2-trimethylcyclopent-3-en-1-yl]ethyl] 3-(4-methylphenyl)propanoate (PubChem CID 156677156) has the molecular formula C20H26O3 and a molecular weight of 314.42 g/mol. Its IUPAC name is [2-oxo-2-[(1R)-1,2,2-trimethylcyclopent-3-en-1-yl]ethyl] 3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-[(1R)-1,2,2-trimethylcyclopent-3-en-1-yl]ethyl] 3-(4-methylphenyl)propanoate
PubChem CID156677156
Molecular FormulaC20H26O3
Molecular Weight314.42 g/mol
Exact Mass314.19
IUPAC Name[2-oxo-2-[(1R)-1,2,2-trimethylcyclopent-3-en-1-yl]ethyl] 3-(4-methylphenyl)propanoate
SMILESCc1ccc(CCC(=O)OCC(=O)[C@]2(C)CC=CC2(C)C)cc1
InChIInChI=1S/C20H26O3/c1-15-6-8-16(9-7-15)10-11-18(22)23-14-17(21)20(4)13-5-12-19(20,2)3/h5-9,12H,10-11,13-14H2,1-4H3/t20-/m0/s1
InChIKeyJQBBQSCKRQFLIA-FQEVSTJZSA-N
XLogP4.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 54.03
H-Bond Donors ≤ 50
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 [2-oxo-2-[(1R)-1,2,2-trimethylcyclopent-3-en-1-yl]ethyl] 3-(4-methylphenyl)propanoate?
The IUPAC name of [2-oxo-2-[(1R)-1,2,2-trimethylcyclopent-3-en-1-yl]ethyl] 3-(4-methylphenyl)propanoate (CID 156677156) is [2-oxo-2-[(1R)-1,2,2-trimethylcyclopent-3-en-1-yl]ethyl] 3-(4-methylphenyl)propanoate.
What is the SMILES notation for [2-oxo-2-[(1R)-1,2,2-trimethylcyclopent-3-en-1-yl]ethyl] 3-(4-methylphenyl)propanoate?
The canonical SMILES for [2-oxo-2-[(1R)-1,2,2-trimethylcyclopent-3-en-1-yl]ethyl] 3-(4-methylphenyl)propanoate is Cc1ccc(CCC(=O)OCC(=O)[C@]2(C)CC=CC2(C)C)cc1.
What is the InChIKey of [2-oxo-2-[(1R)-1,2,2-trimethylcyclopent-3-en-1-yl]ethyl] 3-(4-methylphenyl)propanoate?
The InChIKey is JQBBQSCKRQFLIA-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H26O3/c1-15-6-8-16(9-7-15)10-11-18(22)23-14-17(21)20(4)13-5-12-19(20,2)3/h5-9,12H,10-11,13-14H2,1-4H3/t20-/m0/s1.
What are the key properties of [2-oxo-2-[(1R)-1,2,2-trimethylcyclopent-3-en-1-yl]ethyl] 3-(4-methylphenyl)propanoate?
[2-oxo-2-[(1R)-1,2,2-trimethylcyclopent-3-en-1-yl]ethyl] 3-(4-methylphenyl)propanoate has a molecular weight of 314.42 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(1R)-1,2,2-trimethylcyclopent-3-en-1-yl]ethyl] 3-(4-methylphenyl)propanoate is sourced from PubChem (CID 156677156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).