2-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]oxane

C20H34O3 — CID 130424762

IUPAC2-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]oxane
SMILESCCC(OC)C(C)C1OC1CC/C=C/C=C(\C)C1CCCCO1
InChIInChI=1S/C20H34O3/c1-5-17(21-4)16(3)20-19(23-20)13-8-6-7-11-15(2)18-12-9-10-14-22-18/h6-7,11,16-20H,5,8-10,12-14H2,1-4H3/b7-6+,15-11+
InChIKeyVYOHNZLDTJPVQY-IIWXPVLZSA-N
MW322.49 g/mol
LogP4.67
Rot. Bonds9

About 2-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]oxane

2-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]oxane (PubChem CID 130424762) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is 2-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]oxane.

Molecular Properties

Compound Name2-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]oxane
PubChem CID130424762
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name2-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]oxane
SMILESCCC(OC)C(C)C1OC1CC/C=C/C=C(\C)C1CCCCO1
InChIInChI=1S/C20H34O3/c1-5-17(21-4)16(3)20-19(23-20)13-8-6-7-11-15(2)18-12-9-10-14-22-18/h6-7,11,16-20H,5,8-10,12-14H2,1-4H3/b7-6+,15-11+
InChIKeyVYOHNZLDTJPVQY-IIWXPVLZSA-N
XLogP4.67
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]oxane?
The IUPAC name of 2-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]oxane (CID 130424762) is 2-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]oxane.
What is the SMILES notation for 2-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]oxane?
The canonical SMILES for 2-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]oxane is CCC(OC)C(C)C1OC1CC/C=C/C=C(\C)C1CCCCO1.
What is the InChIKey of 2-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]oxane?
The InChIKey is VYOHNZLDTJPVQY-IIWXPVLZSA-N. The full InChI is InChI=1S/C20H34O3/c1-5-17(21-4)16(3)20-19(23-20)13-8-6-7-11-15(2)18-12-9-10-14-22-18/h6-7,11,16-20H,5,8-10,12-14H2,1-4H3/b7-6+,15-11+.
What are the key properties of 2-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]oxane?
2-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]oxane has a molecular weight of 322.49 g/mol, XLogP of 4.67, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]oxane is sourced from PubChem (CID 130424762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).