ethyl 2-[2,2,3-trimethyl-5-(2-oxoethyl)cyclopent-3-en-1-yl]acetate

C14H22O3 — CID 142858335

IUPACethyl 2-[2,2,3-trimethyl-5-(2-oxoethyl)cyclopent-3-en-1-yl]acetate
SMILESCCOC(=O)CC1C(CC=O)C=C(C)C1(C)C
InChIInChI=1S/C14H22O3/c1-5-17-13(16)9-12-11(6-7-15)8-10(2)14(12,3)4/h7-8,11-12H,5-6,9H2,1-4H3
InChIKeySIAPOHHZTYFZAF-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.75
Rot. Bonds5

About ethyl 2-[2,2,3-trimethyl-5-(2-oxoethyl)cyclopent-3-en-1-yl]acetate

ethyl 2-[2,2,3-trimethyl-5-(2-oxoethyl)cyclopent-3-en-1-yl]acetate (PubChem CID 142858335) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl 2-[2,2,3-trimethyl-5-(2-oxoethyl)cyclopent-3-en-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2,2,3-trimethyl-5-(2-oxoethyl)cyclopent-3-en-1-yl]acetate
PubChem CID142858335
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nameethyl 2-[2,2,3-trimethyl-5-(2-oxoethyl)cyclopent-3-en-1-yl]acetate
SMILESCCOC(=O)CC1C(CC=O)C=C(C)C1(C)C
InChIInChI=1S/C14H22O3/c1-5-17-13(16)9-12-11(6-7-15)8-10(2)14(12,3)4/h7-8,11-12H,5-6,9H2,1-4H3
InChIKeySIAPOHHZTYFZAF-UHFFFAOYSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Campholene acetate
CID 21149427
Ethyl 2-ethyl-6,6-dimethylcyclohex-2-ene-1-carboxylate
CID 93847
2-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, methyl ester
CID 119800
alpha-Campholene acetate
CID 61270
3-Cyclopentene-1-acetic acid, 2,2,3-trimethyl-, ethyl ester
CID 21156141
1-Cyclopentene-1-acetic acid, 2-ethylbutyl ester
CID 106571
2-Cyclopentene-1-acetic acid, alpha-2-propen-1-yl-, ethyl ester
CID 21149607
Ethyl 4-methylcyclohex-3-ene-1-carboxylate
CID 14066614
3-Cyclohexene-1-carboxylic acid, 1-methyl-4-(4-methyl-3-penten-1-yl)-, 2-methylpropyl ester
CID 175120
3-Cyclohexene-1-carboxylic acid, 1-methyl-3-(4-methyl-3-penten-1-yl)-, 2-methylpropyl ester
CID 175121
3-Cyclopentene-1-ethanol, 2,2,3-trimethyl-, 1-acetate, (1R)-
CID 15582044
(S)-4-(4-methylpent-3-en-1-yl)butyrolactone
CID 12030665

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,2,3-trimethyl-5-(2-oxoethyl)cyclopent-3-en-1-yl]acetate?
The IUPAC name of ethyl 2-[2,2,3-trimethyl-5-(2-oxoethyl)cyclopent-3-en-1-yl]acetate (CID 142858335) is ethyl 2-[2,2,3-trimethyl-5-(2-oxoethyl)cyclopent-3-en-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2,2,3-trimethyl-5-(2-oxoethyl)cyclopent-3-en-1-yl]acetate?
The canonical SMILES for ethyl 2-[2,2,3-trimethyl-5-(2-oxoethyl)cyclopent-3-en-1-yl]acetate is CCOC(=O)CC1C(CC=O)C=C(C)C1(C)C.
What is the InChIKey of ethyl 2-[2,2,3-trimethyl-5-(2-oxoethyl)cyclopent-3-en-1-yl]acetate?
The InChIKey is SIAPOHHZTYFZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-5-17-13(16)9-12-11(6-7-15)8-10(2)14(12,3)4/h7-8,11-12H,5-6,9H2,1-4H3.
What are the key properties of ethyl 2-[2,2,3-trimethyl-5-(2-oxoethyl)cyclopent-3-en-1-yl]acetate?
ethyl 2-[2,2,3-trimethyl-5-(2-oxoethyl)cyclopent-3-en-1-yl]acetate has a molecular weight of 238.33 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,2,3-trimethyl-5-(2-oxoethyl)cyclopent-3-en-1-yl]acetate is sourced from PubChem (CID 142858335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).