(1Z,3E,5E,7E,9E)-11-butyl-10-ethenyl-3-ethoxy-1,2-difluoro-14-methylpentadeca-1,3,5,7,9-pentaene

C24H36F2O — CID 126727542

IUPAC(1Z,3E,5E,7E,9E)-11-butyl-10-ethenyl-3-ethoxy-1,2-difluoro-14-methylpentadeca-1,3,5,7,9-pentaene
SMILESC=C/C(=C\C=C\C=C\C=C(OCC)/C(F)=C/F)C(CCCC)CCC(C)C
InChIInChI=1S/C24H36F2O/c1-6-9-14-22(18-17-20(4)5)21(7-2)15-12-10-11-13-16-24(27-8-3)23(26)19-25/h7,10-13,15-16,19-20,22H,2,6,8-9,14,17-18H2,1,3-5H3/b12-10+,13-11+,21-15+,23-19-,24-16+
InChIKeyHWNVPNYOTLHMFE-KBTCJLRISA-N
MW378.55 g/mol
LogP8.15
Rot. Bonds14

About (1Z,3E,5E,7E,9E)-11-butyl-10-ethenyl-3-ethoxy-1,2-difluoro-14-methylpentadeca-1,3,5,7,9-pentaene

(1Z,3E,5E,7E,9E)-11-butyl-10-ethenyl-3-ethoxy-1,2-difluoro-14-methylpentadeca-1,3,5,7,9-pentaene (PubChem CID 126727542) has the molecular formula C24H36F2O and a molecular weight of 378.55 g/mol. Its IUPAC name is (1Z,3E,5E,7E,9E)-11-butyl-10-ethenyl-3-ethoxy-1,2-difluoro-14-methylpentadeca-1,3,5,7,9-pentaene.

Molecular Properties

Compound Name(1Z,3E,5E,7E,9E)-11-butyl-10-ethenyl-3-ethoxy-1,2-difluoro-14-methylpentadeca-1,3,5,7,9-pentaene
PubChem CID126727542
Molecular FormulaC24H36F2O
Molecular Weight378.55 g/mol
Exact Mass378.27
IUPAC Name(1Z,3E,5E,7E,9E)-11-butyl-10-ethenyl-3-ethoxy-1,2-difluoro-14-methylpentadeca-1,3,5,7,9-pentaene
SMILESC=C/C(=C\C=C\C=C\C=C(OCC)/C(F)=C/F)C(CCCC)CCC(C)C
InChIInChI=1S/C24H36F2O/c1-6-9-14-22(18-17-20(4)5)21(7-2)15-12-10-11-13-16-24(27-8-3)23(26)19-25/h7,10-13,15-16,19-20,22H,2,6,8-9,14,17-18H2,1,3-5H3/b12-10+,13-11+,21-15+,23-19-,24-16+
InChIKeyHWNVPNYOTLHMFE-KBTCJLRISA-N
XLogP8.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 58.15
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'}

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Frequently Asked Questions

What is the IUPAC name of (1Z,3E,5E,7E,9E)-11-butyl-10-ethenyl-3-ethoxy-1,2-difluoro-14-methylpentadeca-1,3,5,7,9-pentaene?
The IUPAC name of (1Z,3E,5E,7E,9E)-11-butyl-10-ethenyl-3-ethoxy-1,2-difluoro-14-methylpentadeca-1,3,5,7,9-pentaene (CID 126727542) is (1Z,3E,5E,7E,9E)-11-butyl-10-ethenyl-3-ethoxy-1,2-difluoro-14-methylpentadeca-1,3,5,7,9-pentaene.
What is the SMILES notation for (1Z,3E,5E,7E,9E)-11-butyl-10-ethenyl-3-ethoxy-1,2-difluoro-14-methylpentadeca-1,3,5,7,9-pentaene?
The canonical SMILES for (1Z,3E,5E,7E,9E)-11-butyl-10-ethenyl-3-ethoxy-1,2-difluoro-14-methylpentadeca-1,3,5,7,9-pentaene is C=C/C(=C\C=C\C=C\C=C(OCC)/C(F)=C/F)C(CCCC)CCC(C)C.
What is the InChIKey of (1Z,3E,5E,7E,9E)-11-butyl-10-ethenyl-3-ethoxy-1,2-difluoro-14-methylpentadeca-1,3,5,7,9-pentaene?
The InChIKey is HWNVPNYOTLHMFE-KBTCJLRISA-N. The full InChI is InChI=1S/C24H36F2O/c1-6-9-14-22(18-17-20(4)5)21(7-2)15-12-10-11-13-16-24(27-8-3)23(26)19-25/h7,10-13,15-16,19-20,22H,2,6,8-9,14,17-18H2,1,3-5H3/b12-10+,13-11+,21-15+,23-19-,24-16+.
What are the key properties of (1Z,3E,5E,7E,9E)-11-butyl-10-ethenyl-3-ethoxy-1,2-difluoro-14-methylpentadeca-1,3,5,7,9-pentaene?
(1Z,3E,5E,7E,9E)-11-butyl-10-ethenyl-3-ethoxy-1,2-difluoro-14-methylpentadeca-1,3,5,7,9-pentaene has a molecular weight of 378.55 g/mol, XLogP of 8.15, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E,5E,7E,9E)-11-butyl-10-ethenyl-3-ethoxy-1,2-difluoro-14-methylpentadeca-1,3,5,7,9-pentaene is sourced from PubChem (CID 126727542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).