2-methoxy-2-[(3E,5E)-8-methoxy-6-(methoxymethyl)octa-3,5-dien-4-yl]-3,3-dimethyloxirane

C16H28O4 — CID 143123097

IUPAC2-methoxy-2-[(3E,5E)-8-methoxy-6-(methoxymethyl)octa-3,5-dien-4-yl]-3,3-dimethyloxirane
SMILESCC/C=C(\C=C(/CCOC)COC)C1(OC)OC1(C)C
InChIInChI=1S/C16H28O4/c1-7-8-14(16(19-6)15(2,3)20-16)11-13(12-18-5)9-10-17-4/h8,11H,7,9-10,12H2,1-6H3/b13-11+,14-8+
InChIKeyHOTBBPXPMCNGCO-BCMCLHILSA-N
MW284.40 g/mol
LogP3.08
Rot. Bonds9

About 2-methoxy-2-[(3E,5E)-8-methoxy-6-(methoxymethyl)octa-3,5-dien-4-yl]-3,3-dimethyloxirane

2-methoxy-2-[(3E,5E)-8-methoxy-6-(methoxymethyl)octa-3,5-dien-4-yl]-3,3-dimethyloxirane (PubChem CID 143123097) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 2-methoxy-2-[(3E,5E)-8-methoxy-6-(methoxymethyl)octa-3,5-dien-4-yl]-3,3-dimethyloxirane.

Molecular Properties

Compound Name2-methoxy-2-[(3E,5E)-8-methoxy-6-(methoxymethyl)octa-3,5-dien-4-yl]-3,3-dimethyloxirane
PubChem CID143123097
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name2-methoxy-2-[(3E,5E)-8-methoxy-6-(methoxymethyl)octa-3,5-dien-4-yl]-3,3-dimethyloxirane
SMILESCC/C=C(\C=C(/CCOC)COC)C1(OC)OC1(C)C
InChIInChI=1S/C16H28O4/c1-7-8-14(16(19-6)15(2,3)20-16)11-13(12-18-5)9-10-17-4/h8,11H,7,9-10,12H2,1-6H3/b13-11+,14-8+
InChIKeyHOTBBPXPMCNGCO-BCMCLHILSA-N
XLogP3.08
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-[(3E,5E)-8-methoxy-6-(methoxymethyl)octa-3,5-dien-4-yl]-3,3-dimethyloxirane?
The IUPAC name of 2-methoxy-2-[(3E,5E)-8-methoxy-6-(methoxymethyl)octa-3,5-dien-4-yl]-3,3-dimethyloxirane (CID 143123097) is 2-methoxy-2-[(3E,5E)-8-methoxy-6-(methoxymethyl)octa-3,5-dien-4-yl]-3,3-dimethyloxirane.
What is the SMILES notation for 2-methoxy-2-[(3E,5E)-8-methoxy-6-(methoxymethyl)octa-3,5-dien-4-yl]-3,3-dimethyloxirane?
The canonical SMILES for 2-methoxy-2-[(3E,5E)-8-methoxy-6-(methoxymethyl)octa-3,5-dien-4-yl]-3,3-dimethyloxirane is CC/C=C(\C=C(/CCOC)COC)C1(OC)OC1(C)C.
What is the InChIKey of 2-methoxy-2-[(3E,5E)-8-methoxy-6-(methoxymethyl)octa-3,5-dien-4-yl]-3,3-dimethyloxirane?
The InChIKey is HOTBBPXPMCNGCO-BCMCLHILSA-N. The full InChI is InChI=1S/C16H28O4/c1-7-8-14(16(19-6)15(2,3)20-16)11-13(12-18-5)9-10-17-4/h8,11H,7,9-10,12H2,1-6H3/b13-11+,14-8+.
What are the key properties of 2-methoxy-2-[(3E,5E)-8-methoxy-6-(methoxymethyl)octa-3,5-dien-4-yl]-3,3-dimethyloxirane?
2-methoxy-2-[(3E,5E)-8-methoxy-6-(methoxymethyl)octa-3,5-dien-4-yl]-3,3-dimethyloxirane has a molecular weight of 284.40 g/mol, XLogP of 3.08, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-[(3E,5E)-8-methoxy-6-(methoxymethyl)octa-3,5-dien-4-yl]-3,3-dimethyloxirane is sourced from PubChem (CID 143123097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).