ethyl 3-methyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethyl]oxirane-2-carboxylate

C17H28O3 — CID 139644125

IUPACethyl 3-methyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethyl]oxirane-2-carboxylate
SMILESCCOC(=O)C1OC1(C)CCC1C(C)=CCCC1(C)C
InChIInChI=1S/C17H28O3/c1-6-19-15(18)14-17(5,20-14)11-9-13-12(2)8-7-10-16(13,3)4/h8,13-14H,6-7,9-11H2,1-5H3
InChIKeyRHYHWSNIEWSJPW-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.87
Rot. Bonds5

About ethyl 3-methyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethyl]oxirane-2-carboxylate

ethyl 3-methyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethyl]oxirane-2-carboxylate (PubChem CID 139644125) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is ethyl 3-methyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethyl]oxirane-2-carboxylate
PubChem CID139644125
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Nameethyl 3-methyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethyl]oxirane-2-carboxylate
SMILESCCOC(=O)C1OC1(C)CCC1C(C)=CCCC1(C)C
InChIInChI=1S/C17H28O3/c1-6-19-15(18)14-17(5,20-14)11-9-13-12(2)8-7-10-16(13,3)4/h8,13-14H,6-7,9-11H2,1-5H3
InChIKeyRHYHWSNIEWSJPW-UHFFFAOYSA-N
XLogP3.87
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-methyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethyl]oxirane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-Oxiranecarboxylic acid, 3-bicyclo[2.2.1]hept-5-en-2-yl-3-methyl-, methyl ester
CID 166246
1-[(2R,3S)-3-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]oxiran-2-yl]ethanone
CID 162911834
1-[3-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-oxiranyl]ethanone
CID 538944
CID 139584368
CID 139584368
[(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 163025629
[(4aS,6R,7R,9aR)-3,5,5,9-tetramethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4a,6,7,9a-tetrahydro-1H-benzo[7]annulen-6-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
CID 163035585
2-Oxiranecarboxylic acid, 3-(4,8-dimethyl-7-nonen-1-yl)-3-methyl-
CID 103397
Ethyl 2,3-epoxy-3,7,11-trimethyldodec-10-enoate
CID 90901
Diethyl 3-cyclohex-3-en-1-yloxirane-2,2-dicarboxylate
CID 11369184
dimethyl (3R)-5-methyl-3-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]-3H-furan-2,2-dicarboxylate
CID 15316027
Ethyl 3-(2,4-dimethylcyclohex-3-en-1-yl)oxirane-2-carboxylate
CID 5743838
Ethyl 3-(4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl)oxirane-2-carboxylate
CID 5743839

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethyl]oxirane-2-carboxylate?
The IUPAC name of ethyl 3-methyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethyl]oxirane-2-carboxylate (CID 139644125) is ethyl 3-methyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethyl]oxirane-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethyl]oxirane-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethyl]oxirane-2-carboxylate is CCOC(=O)C1OC1(C)CCC1C(C)=CCCC1(C)C.
What is the InChIKey of ethyl 3-methyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethyl]oxirane-2-carboxylate?
The InChIKey is RHYHWSNIEWSJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-6-19-15(18)14-17(5,20-14)11-9-13-12(2)8-7-10-16(13,3)4/h8,13-14H,6-7,9-11H2,1-5H3.
What are the key properties of ethyl 3-methyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethyl]oxirane-2-carboxylate?
ethyl 3-methyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethyl]oxirane-2-carboxylate has a molecular weight of 280.41 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethyl]oxirane-2-carboxylate is sourced from PubChem (CID 139644125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).