(3E,5Z)-6-ethenyl-9-[(3Z,4Z,6E)-3-ethylidene-6-[(2-methylpropan-2-yl)oxy]octa-4,6-dienoxy]-3-[(2-methylpropan-2-yl)oxy]nona-1,3,5-triene

C29H46O3 — CID 129299153

IUPAC(3E,5Z)-6-ethenyl-9-[(3Z,4Z,6E)-3-ethylidene-6-[(2-methylpropan-2-yl)oxy]octa-4,6-dienoxy]-3-[(2-methylpropan-2-yl)oxy]nona-1,3,5-triene
SMILESC=C/C(=C\C=C(/C=C)OC(C)(C)C)CCCOCCC(/C=C\C(=C/C)OC(C)(C)C)=C/C
InChIInChI=1S/C29H46O3/c1-11-24(17-19-26(13-3)31-28(5,6)7)16-15-22-30-23-21-25(12-2)18-20-27(14-4)32-29(8,9)10/h11-14,17-20H,1,3,15-16,21-23H2,2,4-10H3/b20-18-,24-17+,25-12+,26-19+,27-14+
InChIKeyZDYUSIWRBXVOEX-WZLLWCAJSA-N
MW442.68 g/mol
LogP8.39
Rot. Bonds14

About (3E,5Z)-6-ethenyl-9-[(3Z,4Z,6E)-3-ethylidene-6-[(2-methylpropan-2-yl)oxy]octa-4,6-dienoxy]-3-[(2-methylpropan-2-yl)oxy]nona-1,3,5-triene

(3E,5Z)-6-ethenyl-9-[(3Z,4Z,6E)-3-ethylidene-6-[(2-methylpropan-2-yl)oxy]octa-4,6-dienoxy]-3-[(2-methylpropan-2-yl)oxy]nona-1,3,5-triene (PubChem CID 129299153) has the molecular formula C29H46O3 and a molecular weight of 442.68 g/mol. Its IUPAC name is (3E,5Z)-6-ethenyl-9-[(3Z,4Z,6E)-3-ethylidene-6-[(2-methylpropan-2-yl)oxy]octa-4,6-dienoxy]-3-[(2-methylpropan-2-yl)oxy]nona-1,3,5-triene.

Molecular Properties

Compound Name(3E,5Z)-6-ethenyl-9-[(3Z,4Z,6E)-3-ethylidene-6-[(2-methylpropan-2-yl)oxy]octa-4,6-dienoxy]-3-[(2-methylpropan-2-yl)oxy]nona-1,3,5-triene
PubChem CID129299153
Molecular FormulaC29H46O3
Molecular Weight442.68 g/mol
Exact Mass442.34
IUPAC Name(3E,5Z)-6-ethenyl-9-[(3Z,4Z,6E)-3-ethylidene-6-[(2-methylpropan-2-yl)oxy]octa-4,6-dienoxy]-3-[(2-methylpropan-2-yl)oxy]nona-1,3,5-triene
SMILESC=C/C(=C\C=C(/C=C)OC(C)(C)C)CCCOCCC(/C=C\C(=C/C)OC(C)(C)C)=C/C
InChIInChI=1S/C29H46O3/c1-11-24(17-19-26(13-3)31-28(5,6)7)16-15-22-30-23-21-25(12-2)18-20-27(14-4)32-29(8,9)10/h11-14,17-20H,1,3,15-16,21-23H2,2,4-10H3/b20-18-,24-17+,25-12+,26-19+,27-14+
InChIKeyZDYUSIWRBXVOEX-WZLLWCAJSA-N
XLogP8.39
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.68
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-6-ethenyl-9-[(3Z,4Z,6E)-3-ethylidene-6-[(2-methylpropan-2-yl)oxy]octa-4,6-dienoxy]-3-[(2-methylpropan-2-yl)oxy]nona-1,3,5-triene?
The IUPAC name of (3E,5Z)-6-ethenyl-9-[(3Z,4Z,6E)-3-ethylidene-6-[(2-methylpropan-2-yl)oxy]octa-4,6-dienoxy]-3-[(2-methylpropan-2-yl)oxy]nona-1,3,5-triene (CID 129299153) is (3E,5Z)-6-ethenyl-9-[(3Z,4Z,6E)-3-ethylidene-6-[(2-methylpropan-2-yl)oxy]octa-4,6-dienoxy]-3-[(2-methylpropan-2-yl)oxy]nona-1,3,5-triene.
What is the SMILES notation for (3E,5Z)-6-ethenyl-9-[(3Z,4Z,6E)-3-ethylidene-6-[(2-methylpropan-2-yl)oxy]octa-4,6-dienoxy]-3-[(2-methylpropan-2-yl)oxy]nona-1,3,5-triene?
The canonical SMILES for (3E,5Z)-6-ethenyl-9-[(3Z,4Z,6E)-3-ethylidene-6-[(2-methylpropan-2-yl)oxy]octa-4,6-dienoxy]-3-[(2-methylpropan-2-yl)oxy]nona-1,3,5-triene is C=C/C(=C\C=C(/C=C)OC(C)(C)C)CCCOCCC(/C=C\C(=C/C)OC(C)(C)C)=C/C.
What is the InChIKey of (3E,5Z)-6-ethenyl-9-[(3Z,4Z,6E)-3-ethylidene-6-[(2-methylpropan-2-yl)oxy]octa-4,6-dienoxy]-3-[(2-methylpropan-2-yl)oxy]nona-1,3,5-triene?
The InChIKey is ZDYUSIWRBXVOEX-WZLLWCAJSA-N. The full InChI is InChI=1S/C29H46O3/c1-11-24(17-19-26(13-3)31-28(5,6)7)16-15-22-30-23-21-25(12-2)18-20-27(14-4)32-29(8,9)10/h11-14,17-20H,1,3,15-16,21-23H2,2,4-10H3/b20-18-,24-17+,25-12+,26-19+,27-14+.
What are the key properties of (3E,5Z)-6-ethenyl-9-[(3Z,4Z,6E)-3-ethylidene-6-[(2-methylpropan-2-yl)oxy]octa-4,6-dienoxy]-3-[(2-methylpropan-2-yl)oxy]nona-1,3,5-triene?
(3E,5Z)-6-ethenyl-9-[(3Z,4Z,6E)-3-ethylidene-6-[(2-methylpropan-2-yl)oxy]octa-4,6-dienoxy]-3-[(2-methylpropan-2-yl)oxy]nona-1,3,5-triene has a molecular weight of 442.68 g/mol, XLogP of 8.39, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-6-ethenyl-9-[(3Z,4Z,6E)-3-ethylidene-6-[(2-methylpropan-2-yl)oxy]octa-4,6-dienoxy]-3-[(2-methylpropan-2-yl)oxy]nona-1,3,5-triene is sourced from PubChem (CID 129299153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).