methyl 2-[3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxiran-2-yl]acetate

C17H26O3 — CID 89105172

IUPACmethyl 2-[3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxiran-2-yl]acetate
SMILESCOC(=O)CC1OC1(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C17H26O3/c1-12-7-6-9-16(2,3)13(12)8-10-17(4)14(20-17)11-15(18)19-5/h8,10,14H,6-7,9,11H2,1-5H3/b10-8+
InChIKeyKZSYDTCPXQWKPV-CSKARUKUSA-N
MW278.39 g/mol
LogP3.79
Rot. Bonds4

About methyl 2-[3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxiran-2-yl]acetate

methyl 2-[3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxiran-2-yl]acetate (PubChem CID 89105172) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is methyl 2-[3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxiran-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxiran-2-yl]acetate
PubChem CID89105172
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Namemethyl 2-[3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxiran-2-yl]acetate
SMILESCOC(=O)CC1OC1(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C17H26O3/c1-12-7-6-9-16(2,3)13(12)8-10-17(4)14(20-17)11-15(18)19-5/h8,10,14H,6-7,9,11H2,1-5H3/b10-8+
InChIKeyKZSYDTCPXQWKPV-CSKARUKUSA-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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxiran-2-yl]acetate?
The IUPAC name of methyl 2-[3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxiran-2-yl]acetate (CID 89105172) is methyl 2-[3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxiran-2-yl]acetate.
What is the SMILES notation for methyl 2-[3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxiran-2-yl]acetate?
The canonical SMILES for methyl 2-[3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxiran-2-yl]acetate is COC(=O)CC1OC1(C)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of methyl 2-[3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxiran-2-yl]acetate?
The InChIKey is KZSYDTCPXQWKPV-CSKARUKUSA-N. The full InChI is InChI=1S/C17H26O3/c1-12-7-6-9-16(2,3)13(12)8-10-17(4)14(20-17)11-15(18)19-5/h8,10,14H,6-7,9,11H2,1-5H3/b10-8+.
What are the key properties of methyl 2-[3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxiran-2-yl]acetate?
methyl 2-[3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxiran-2-yl]acetate 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 methyl 2-[3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxiran-2-yl]acetate is sourced from PubChem (CID 89105172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).