2-[(2Z,6E)-9-[(2E)-2-[(E)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyprop-1-enyl]penta-2,4-dienoxy]-8,8-dimethylnona-2,6-dien-4-yl]oxirane

C28H40O3 — CID 89135129

IUPAC2-[(2Z,6E)-9-[(2E)-2-[(E)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyprop-1-enyl]penta-2,4-dienoxy]-8,8-dimethylnona-2,6-dien-4-yl]oxirane
SMILESC=C/C=C(\C=C(/C)OC(/C=C\C)=C/C=C)COCC(C)(C)/C=C/CC(/C=C\C)C1CO1
InChIInChI=1S/C28H40O3/c1-8-13-24(19-23(5)31-26(15-10-3)16-11-4)20-29-22-28(6,7)18-12-17-25(14-9-2)27-21-30-27/h8-16,18-19,25,27H,1,3,17,20-22H2,2,4-7H3/b14-9-,16-11-,18-12+,23-19+,24-13+,26-15+
InChIKeyMOUWXBZQVQOITE-PXAIINQJSA-N
MW424.63 g/mol
LogP7.25
Rot. Bonds15

About 2-[(2Z,6E)-9-[(2E)-2-[(E)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyprop-1-enyl]penta-2,4-dienoxy]-8,8-dimethylnona-2,6-dien-4-yl]oxirane

2-[(2Z,6E)-9-[(2E)-2-[(E)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyprop-1-enyl]penta-2,4-dienoxy]-8,8-dimethylnona-2,6-dien-4-yl]oxirane (PubChem CID 89135129) has the molecular formula C28H40O3 and a molecular weight of 424.63 g/mol. Its IUPAC name is 2-[(2Z,6E)-9-[(2E)-2-[(E)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyprop-1-enyl]penta-2,4-dienoxy]-8,8-dimethylnona-2,6-dien-4-yl]oxirane.

Molecular Properties

Compound Name2-[(2Z,6E)-9-[(2E)-2-[(E)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyprop-1-enyl]penta-2,4-dienoxy]-8,8-dimethylnona-2,6-dien-4-yl]oxirane
PubChem CID89135129
Molecular FormulaC28H40O3
Molecular Weight424.63 g/mol
Exact Mass424.30
IUPAC Name2-[(2Z,6E)-9-[(2E)-2-[(E)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyprop-1-enyl]penta-2,4-dienoxy]-8,8-dimethylnona-2,6-dien-4-yl]oxirane
SMILESC=C/C=C(\C=C(/C)OC(/C=C\C)=C/C=C)COCC(C)(C)/C=C/CC(/C=C\C)C1CO1
InChIInChI=1S/C28H40O3/c1-8-13-24(19-23(5)31-26(15-10-3)16-11-4)20-29-22-28(6,7)18-12-17-25(14-9-2)27-21-30-27/h8-16,18-19,25,27H,1,3,17,20-22H2,2,4-7H3/b14-9-,16-11-,18-12+,23-19+,24-13+,26-15+
InChIKeyMOUWXBZQVQOITE-PXAIINQJSA-N
XLogP7.25
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[(2Z,6E)-9-[(2E)-2-[(E)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyprop-1-enyl]penta-2,4-dienoxy]-8,8-dimethylnona-2,6-dien-4-yl]oxirane?
The IUPAC name of 2-[(2Z,6E)-9-[(2E)-2-[(E)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyprop-1-enyl]penta-2,4-dienoxy]-8,8-dimethylnona-2,6-dien-4-yl]oxirane (CID 89135129) is 2-[(2Z,6E)-9-[(2E)-2-[(E)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyprop-1-enyl]penta-2,4-dienoxy]-8,8-dimethylnona-2,6-dien-4-yl]oxirane.
What is the SMILES notation for 2-[(2Z,6E)-9-[(2E)-2-[(E)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyprop-1-enyl]penta-2,4-dienoxy]-8,8-dimethylnona-2,6-dien-4-yl]oxirane?
The canonical SMILES for 2-[(2Z,6E)-9-[(2E)-2-[(E)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyprop-1-enyl]penta-2,4-dienoxy]-8,8-dimethylnona-2,6-dien-4-yl]oxirane is C=C/C=C(\C=C(/C)OC(/C=C\C)=C/C=C)COCC(C)(C)/C=C/CC(/C=C\C)C1CO1.
What is the InChIKey of 2-[(2Z,6E)-9-[(2E)-2-[(E)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyprop-1-enyl]penta-2,4-dienoxy]-8,8-dimethylnona-2,6-dien-4-yl]oxirane?
The InChIKey is MOUWXBZQVQOITE-PXAIINQJSA-N. The full InChI is InChI=1S/C28H40O3/c1-8-13-24(19-23(5)31-26(15-10-3)16-11-4)20-29-22-28(6,7)18-12-17-25(14-9-2)27-21-30-27/h8-16,18-19,25,27H,1,3,17,20-22H2,2,4-7H3/b14-9-,16-11-,18-12+,23-19+,24-13+,26-15+.
What are the key properties of 2-[(2Z,6E)-9-[(2E)-2-[(E)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyprop-1-enyl]penta-2,4-dienoxy]-8,8-dimethylnona-2,6-dien-4-yl]oxirane?
2-[(2Z,6E)-9-[(2E)-2-[(E)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyprop-1-enyl]penta-2,4-dienoxy]-8,8-dimethylnona-2,6-dien-4-yl]oxirane has a molecular weight of 424.63 g/mol, XLogP of 7.25, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,6E)-9-[(2E)-2-[(E)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyprop-1-enyl]penta-2,4-dienoxy]-8,8-dimethylnona-2,6-dien-4-yl]oxirane is sourced from PubChem (CID 89135129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).