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

C17H26O3 — CID 22726415

IUPACethyl 3-methyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]oxirane-2-carboxylate
SMILESCCOC(=O)C1OC1(C)C=CC1C(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/h8-9,11,13-14H,6-7,10H2,1-5H3
InChIKeyBSKRNVMSMUYCJR-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.65
Rot. Bonds4

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

ethyl 3-methyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]oxirane-2-carboxylate (PubChem CID 22726415) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is ethyl 3-methyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]oxirane-2-carboxylate
PubChem CID22726415
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Nameethyl 3-methyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]oxirane-2-carboxylate
SMILESCCOC(=O)C1OC1(C)C=CC1C(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/h8-9,11,13-14H,6-7,10H2,1-5H3
InChIKeyBSKRNVMSMUYCJR-UHFFFAOYSA-N
XLogP3.65
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 ≤ 53.65
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)ethenyl]oxirane-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]oxirane-2-carboxylate?
The IUPAC name of ethyl 3-methyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]oxirane-2-carboxylate (CID 22726415) is ethyl 3-methyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]oxirane-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]oxirane-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]oxirane-2-carboxylate is CCOC(=O)C1OC1(C)C=CC1C(C)=CCCC1(C)C.
What is the InChIKey of ethyl 3-methyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]oxirane-2-carboxylate?
The InChIKey is BSKRNVMSMUYCJR-UHFFFAOYSA-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/h8-9,11,13-14H,6-7,10H2,1-5H3.
What are the key properties of ethyl 3-methyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]oxirane-2-carboxylate?
ethyl 3-methyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]oxirane-2-carboxylate has a molecular weight of 278.39 g/mol, XLogP of 3.65, 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-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]oxirane-2-carboxylate is sourced from PubChem (CID 22726415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).