ethyl 3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylate

C17H26O3 — CID 15825564

IUPACethyl 3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylate
SMILESCCOC(=O)C1OC1(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C17H26O3/c1-6-19-15(18)14-17(5,20-14)11-9-13-12(2)8-7-10-16(13,3)4/h9,11,14H,6-8,10H2,1-5H3/b11-9+
InChIKeyNQMMPZZVTQOYLJ-PKNBQFBNSA-N
MW278.39 g/mol
LogP3.79
Rot. Bonds4

About ethyl 3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylate

ethyl 3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylate (PubChem CID 15825564) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is ethyl 3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylate
PubChem CID15825564
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Nameethyl 3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylate
SMILESCCOC(=O)C1OC1(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C17H26O3/c1-6-19-15(18)14-17(5,20-14)11-9-13-12(2)8-7-10-16(13,3)4/h9,11,14H,6-8,10H2,1-5H3/b11-9+
InChIKeyNQMMPZZVTQOYLJ-PKNBQFBNSA-N
XLogP3.79
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylate with MolForge

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Related Compounds

Oxiranecarboxylic acid, 3-methyl-3-[2-(2,6,6-trimethyl-2-cyclohexen-1-yl)ethenyl]-, methyl ester
CID 106951
Methyl alpha ionone glycidate
CID 5472296
Oxiranecarboxylic acid, 3-methyl-3-[2-(2,6,6-trimethyl-2-cyclohexen-1-yl)ethenyl]-, ethyl ester
CID 22726415
Ethyl 3-methyl-3-(2-(2,6,6-trimethylcyclohex-2-en-1-yl)vinyl)oxirane-2-carboxylate
CID 5744145
Ethyl 5,7,7-trimethyl-1-oxaspiro(2.5)oct-4-ene-2-carboxylate
CID 44145239
methyl 3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylate
CID 16059545
3-Methyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)but-1-enyl]oxirane-2-carboxylic acid
CID 57168798
Methyl 3-methyl-3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylate
CID 73228763
methyl 2-[3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxiran-2-yl]acetate
CID 89105172
3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylic acid
CID 134437567
2-Methylpentan-2-yl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 141087145
3-Methyl-3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylic acid
CID 141430667

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylate?
The IUPAC name of ethyl 3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylate (CID 15825564) is ethyl 3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylate is CCOC(=O)C1OC1(C)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of ethyl 3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylate?
The InChIKey is NQMMPZZVTQOYLJ-PKNBQFBNSA-N. The full InChI is InChI=1S/C17H26O3/c1-6-19-15(18)14-17(5,20-14)11-9-13-12(2)8-7-10-16(13,3)4/h9,11,14H,6-8,10H2,1-5H3/b11-9+.
What are the key properties of ethyl 3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylate?
ethyl 3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylate has a molecular weight of 278.39 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylate is sourced from PubChem (CID 15825564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).