(3E,5E,7E,9Z)-6,7-bis(ethenyl)-3-[(2E)-2-ethenyl-1,1-difluoro-5-methylhexa-2,4-dienoxy]-10-methyldodeca-1,3,5,7,9,11-hexaene

C26H30F2O — CID 139519318

IUPAC(3E,5E,7E,9Z)-6,7-bis(ethenyl)-3-[(2E)-2-ethenyl-1,1-difluoro-5-methylhexa-2,4-dienoxy]-10-methyldodeca-1,3,5,7,9,11-hexaene
SMILESC=C/C(C)=C\C=C(C=C)\C(C=C)=C\C=C(/C=C)OC(F)(F)/C(C=C)=C/C=C(C)C
InChIInChI=1S/C26H30F2O/c1-9-21(8)15-16-22(10-2)23(11-3)17-19-25(13-5)29-26(27,28)24(12-4)18-14-20(6)7/h9-19H,1-5H2,6-8H3/b21-15-,22-16+,23-17+,24-18+,25-19+
InChIKeyBVBWQQGBXLHNNJ-NPASGJMSSA-N
MW396.52 g/mol
LogP8.10
Rot. Bonds12

About (3E,5E,7E,9Z)-6,7-bis(ethenyl)-3-[(2E)-2-ethenyl-1,1-difluoro-5-methylhexa-2,4-dienoxy]-10-methyldodeca-1,3,5,7,9,11-hexaene

(3E,5E,7E,9Z)-6,7-bis(ethenyl)-3-[(2E)-2-ethenyl-1,1-difluoro-5-methylhexa-2,4-dienoxy]-10-methyldodeca-1,3,5,7,9,11-hexaene (PubChem CID 139519318) has the molecular formula C26H30F2O and a molecular weight of 396.52 g/mol. Its IUPAC name is (3E,5E,7E,9Z)-6,7-bis(ethenyl)-3-[(2E)-2-ethenyl-1,1-difluoro-5-methylhexa-2,4-dienoxy]-10-methyldodeca-1,3,5,7,9,11-hexaene.

Molecular Properties

Compound Name(3E,5E,7E,9Z)-6,7-bis(ethenyl)-3-[(2E)-2-ethenyl-1,1-difluoro-5-methylhexa-2,4-dienoxy]-10-methyldodeca-1,3,5,7,9,11-hexaene
PubChem CID139519318
Molecular FormulaC26H30F2O
Molecular Weight396.52 g/mol
Exact Mass396.23
IUPAC Name(3E,5E,7E,9Z)-6,7-bis(ethenyl)-3-[(2E)-2-ethenyl-1,1-difluoro-5-methylhexa-2,4-dienoxy]-10-methyldodeca-1,3,5,7,9,11-hexaene
SMILESC=C/C(C)=C\C=C(C=C)\C(C=C)=C\C=C(/C=C)OC(F)(F)/C(C=C)=C/C=C(C)C
InChIInChI=1S/C26H30F2O/c1-9-21(8)15-16-22(10-2)23(11-3)17-19-25(13-5)29-26(27,28)24(12-4)18-14-20(6)7/h9-19H,1-5H2,6-8H3/b21-15-,22-16+,23-17+,24-18+,25-19+
InChIKeyBVBWQQGBXLHNNJ-NPASGJMSSA-N
XLogP8.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.52
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3E,5E,7E,9Z)-6,7-bis(ethenyl)-3-[(2E)-2-ethenyl-1,1-difluoro-5-methylhexa-2,4-dienoxy]-10-methyldodeca-1,3,5,7,9,11-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5E,7E,9Z)-6,7-bis(ethenyl)-3-[(2E)-2-ethenyl-1,1-difluoro-5-methylhexa-2,4-dienoxy]-10-methyldodeca-1,3,5,7,9,11-hexaene?
The IUPAC name of (3E,5E,7E,9Z)-6,7-bis(ethenyl)-3-[(2E)-2-ethenyl-1,1-difluoro-5-methylhexa-2,4-dienoxy]-10-methyldodeca-1,3,5,7,9,11-hexaene (CID 139519318) is (3E,5E,7E,9Z)-6,7-bis(ethenyl)-3-[(2E)-2-ethenyl-1,1-difluoro-5-methylhexa-2,4-dienoxy]-10-methyldodeca-1,3,5,7,9,11-hexaene.
What is the SMILES notation for (3E,5E,7E,9Z)-6,7-bis(ethenyl)-3-[(2E)-2-ethenyl-1,1-difluoro-5-methylhexa-2,4-dienoxy]-10-methyldodeca-1,3,5,7,9,11-hexaene?
The canonical SMILES for (3E,5E,7E,9Z)-6,7-bis(ethenyl)-3-[(2E)-2-ethenyl-1,1-difluoro-5-methylhexa-2,4-dienoxy]-10-methyldodeca-1,3,5,7,9,11-hexaene is C=C/C(C)=C\C=C(C=C)\C(C=C)=C\C=C(/C=C)OC(F)(F)/C(C=C)=C/C=C(C)C.
What is the InChIKey of (3E,5E,7E,9Z)-6,7-bis(ethenyl)-3-[(2E)-2-ethenyl-1,1-difluoro-5-methylhexa-2,4-dienoxy]-10-methyldodeca-1,3,5,7,9,11-hexaene?
The InChIKey is BVBWQQGBXLHNNJ-NPASGJMSSA-N. The full InChI is InChI=1S/C26H30F2O/c1-9-21(8)15-16-22(10-2)23(11-3)17-19-25(13-5)29-26(27,28)24(12-4)18-14-20(6)7/h9-19H,1-5H2,6-8H3/b21-15-,22-16+,23-17+,24-18+,25-19+.
What are the key properties of (3E,5E,7E,9Z)-6,7-bis(ethenyl)-3-[(2E)-2-ethenyl-1,1-difluoro-5-methylhexa-2,4-dienoxy]-10-methyldodeca-1,3,5,7,9,11-hexaene?
(3E,5E,7E,9Z)-6,7-bis(ethenyl)-3-[(2E)-2-ethenyl-1,1-difluoro-5-methylhexa-2,4-dienoxy]-10-methyldodeca-1,3,5,7,9,11-hexaene has a molecular weight of 396.52 g/mol, XLogP of 8.10, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7E,9Z)-6,7-bis(ethenyl)-3-[(2E)-2-ethenyl-1,1-difluoro-5-methylhexa-2,4-dienoxy]-10-methyldodeca-1,3,5,7,9,11-hexaene is sourced from PubChem (CID 139519318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).