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

C16H24O3 — CID 5472296

IUPACmethyl 3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]oxirane-2-carboxylate
SMILESCOC(=O)C1OC1(C)/C=C/C1C(C)=CCCC1(C)C
InChIInChI=1S/C16H24O3/c1-11-7-6-9-15(2,3)12(11)8-10-16(4)13(19-16)14(17)18-5/h7-8,10,12-13H,6,9H2,1-5H3/b10-8+
InChIKeyWOCOGWMEEYJGLH-CSKARUKUSA-N
MW264.36 g/mol
LogP3.26
Rot. Bonds3

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

methyl 3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]oxirane-2-carboxylate (PubChem CID 5472296) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is methyl 3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]oxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]oxirane-2-carboxylate
PubChem CID5472296
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Namemethyl 3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]oxirane-2-carboxylate
SMILESCOC(=O)C1OC1(C)/C=C/C1C(C)=CCCC1(C)C
InChIInChI=1S/C16H24O3/c1-11-7-6-9-15(2,3)12(11)8-10-16(4)13(19-16)14(17)18-5/h7-8,10,12-13H,6,9H2,1-5H3/b10-8+
InChIKeyWOCOGWMEEYJGLH-CSKARUKUSA-N
XLogP3.26
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.26
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]oxirane-2-carboxylate?
The IUPAC name of methyl 3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]oxirane-2-carboxylate (CID 5472296) is methyl 3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]oxirane-2-carboxylate.
What is the SMILES notation for methyl 3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]oxirane-2-carboxylate?
The canonical SMILES for methyl 3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]oxirane-2-carboxylate is COC(=O)C1OC1(C)/C=C/C1C(C)=CCCC1(C)C.
What is the InChIKey of methyl 3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]oxirane-2-carboxylate?
The InChIKey is WOCOGWMEEYJGLH-CSKARUKUSA-N. The full InChI is InChI=1S/C16H24O3/c1-11-7-6-9-15(2,3)12(11)8-10-16(4)13(19-16)14(17)18-5/h7-8,10,12-13H,6,9H2,1-5H3/b10-8+.
What are the key properties of methyl 3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]oxirane-2-carboxylate?
methyl 3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]oxirane-2-carboxylate has a molecular weight of 264.36 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]oxirane-2-carboxylate is sourced from PubChem (CID 5472296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).