[2-oxo-2-[(1R)-1,2,2-trimethylcyclopent-3-en-1-yl]ethyl] 2-methylbenzoate

C18H22O3 — CID 166498628

IUPAC[2-oxo-2-[(1R)-1,2,2-trimethylcyclopent-3-en-1-yl]ethyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCC(=O)[C@]1(C)CC=CC1(C)C
InChIInChI=1S/C18H22O3/c1-13-8-5-6-9-14(13)16(20)21-12-15(19)18(4)11-7-10-17(18,2)3/h5-10H,11-12H2,1-4H3/t18-/m0/s1
InChIKeyWCCNPXQTRRECRB-SFHVURJKSA-N
MW286.37 g/mol
LogP3.71
Rot. Bonds4

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

[2-oxo-2-[(1R)-1,2,2-trimethylcyclopent-3-en-1-yl]ethyl] 2-methylbenzoate (PubChem CID 166498628) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is [2-oxo-2-[(1R)-1,2,2-trimethylcyclopent-3-en-1-yl]ethyl] 2-methylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-[(1R)-1,2,2-trimethylcyclopent-3-en-1-yl]ethyl] 2-methylbenzoate
PubChem CID166498628
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name[2-oxo-2-[(1R)-1,2,2-trimethylcyclopent-3-en-1-yl]ethyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCC(=O)[C@]1(C)CC=CC1(C)C
InChIInChI=1S/C18H22O3/c1-13-8-5-6-9-14(13)16(20)21-12-15(19)18(4)11-7-10-17(18,2)3/h5-10H,11-12H2,1-4H3/t18-/m0/s1
InChIKeyWCCNPXQTRRECRB-SFHVURJKSA-N
XLogP3.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-oxo-2-[(1R)-1,2,2-trimethylcyclopent-3-en-1-yl]ethyl] 2-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
ethane;(3-methyloxetan-3-yl)methyl 2-methylbenzoate
CID 142830162
propyl 2-methylbenzoate
CID 23432654
[4-[(2-methylbenzoyl)oxymethyl]cyclohexyl]methyl 2-methylbenzoate
CID 18407926
oxiran-2-ylmethyl 2-methylbenzoate
CID 18622411
butyl 2-methylbenzoate;2,2-dimethyloxirane
CID 174759661
(6-oxo-2,3-dihydropyran-2-yl)methyl 2-methylbenzoate
CID 129127022
3-chloropropyl 2-methylbenzoate
CID 101290040
trimethylsilyl 2-methylbenzoate
CID 577266
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 2-methylbenzoate
CID 18074659
[2-(1-adamantyl)-2-oxoethyl] 2,3-dimethylbenzoate
CID 7765096
4H-thiopyran-2-ylmethyl 2-methylbenzoate
CID 142830135

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1R)-1,2,2-trimethylcyclopent-3-en-1-yl]ethyl] 2-methylbenzoate?
The IUPAC name of [2-oxo-2-[(1R)-1,2,2-trimethylcyclopent-3-en-1-yl]ethyl] 2-methylbenzoate (CID 166498628) is [2-oxo-2-[(1R)-1,2,2-trimethylcyclopent-3-en-1-yl]ethyl] 2-methylbenzoate.
What is the SMILES notation for [2-oxo-2-[(1R)-1,2,2-trimethylcyclopent-3-en-1-yl]ethyl] 2-methylbenzoate?
The canonical SMILES for [2-oxo-2-[(1R)-1,2,2-trimethylcyclopent-3-en-1-yl]ethyl] 2-methylbenzoate is Cc1ccccc1C(=O)OCC(=O)[C@]1(C)CC=CC1(C)C.
What is the InChIKey of [2-oxo-2-[(1R)-1,2,2-trimethylcyclopent-3-en-1-yl]ethyl] 2-methylbenzoate?
The InChIKey is WCCNPXQTRRECRB-SFHVURJKSA-N. The full InChI is InChI=1S/C18H22O3/c1-13-8-5-6-9-14(13)16(20)21-12-15(19)18(4)11-7-10-17(18,2)3/h5-10H,11-12H2,1-4H3/t18-/m0/s1.
What are the key properties of [2-oxo-2-[(1R)-1,2,2-trimethylcyclopent-3-en-1-yl]ethyl] 2-methylbenzoate?
[2-oxo-2-[(1R)-1,2,2-trimethylcyclopent-3-en-1-yl]ethyl] 2-methylbenzoate has a molecular weight of 286.37 g/mol, XLogP of 3.71, 4 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] 2-methylbenzoate is sourced from PubChem (CID 166498628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).