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

C16H24O3 — CID 73228763

IUPACmethyl 3-methyl-3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylate
SMILESCOC(=O)C1OC1(C)C=CC1=C(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/h8,10,13H,6-7,9H2,1-5H3
InChIKeyXVHPNGDWOWCJDS-UHFFFAOYSA-N
MW264.36 g/mol
LogP3.40
Rot. Bonds3

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

methyl 3-methyl-3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylate (PubChem CID 73228763) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is methyl 3-methyl-3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylate
PubChem CID73228763
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Namemethyl 3-methyl-3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylate
SMILESCOC(=O)C1OC1(C)C=CC1=C(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/h8,10,13H,6-7,9H2,1-5H3
InChIKeyXVHPNGDWOWCJDS-UHFFFAOYSA-N
XLogP3.40
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 ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylate
CID 15825564
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 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 methyl 3-methyl-3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylate?
The IUPAC name of methyl 3-methyl-3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylate (CID 73228763) is methyl 3-methyl-3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylate.
What is the SMILES notation for methyl 3-methyl-3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylate?
The canonical SMILES for methyl 3-methyl-3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylate is COC(=O)C1OC1(C)C=CC1=C(C)CCCC1(C)C.
What is the InChIKey of methyl 3-methyl-3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylate?
The InChIKey is XVHPNGDWOWCJDS-UHFFFAOYSA-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/h8,10,13H,6-7,9H2,1-5H3.
What are the key properties of methyl 3-methyl-3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylate?
methyl 3-methyl-3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylate has a molecular weight of 264.36 g/mol, XLogP of 3.40, 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-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylate is sourced from PubChem (CID 73228763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).