(5E,9E,13E,17E)-1,1-difluoro-5,9,14,18,22-pentamethyltricosa-1,5,9,13,17,21-hexaene

C28H44F2 — CID 15119643

IUPAC(5E,9E,13E,17E)-1,1-difluoro-5,9,14,18,22-pentamethyltricosa-1,5,9,13,17,21-hexaene
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(F)F
InChIInChI=1S/C28H44F2/c1-23(2)13-9-16-26(5)19-10-17-24(3)14-7-8-15-25(4)18-11-20-27(6)21-12-22-28(29)30/h13-15,19-20,22H,7-12,16-18,21H2,1-6H3/b24-14+,25-15+,26-19+,27-20+
InChIKeyVSXSIZULFIRURF-OGDZRKEVSA-N
MW418.66 g/mol
LogP10.42
Rot. Bonds15

About (5E,9E,13E,17E)-1,1-difluoro-5,9,14,18,22-pentamethyltricosa-1,5,9,13,17,21-hexaene

(5E,9E,13E,17E)-1,1-difluoro-5,9,14,18,22-pentamethyltricosa-1,5,9,13,17,21-hexaene (PubChem CID 15119643) has the molecular formula C28H44F2 and a molecular weight of 418.66 g/mol. Its IUPAC name is (5E,9E,13E,17E)-1,1-difluoro-5,9,14,18,22-pentamethyltricosa-1,5,9,13,17,21-hexaene.

Molecular Properties

Compound Name(5E,9E,13E,17E)-1,1-difluoro-5,9,14,18,22-pentamethyltricosa-1,5,9,13,17,21-hexaene
PubChem CID15119643
Molecular FormulaC28H44F2
Molecular Weight418.66 g/mol
Exact Mass418.34
IUPAC Name(5E,9E,13E,17E)-1,1-difluoro-5,9,14,18,22-pentamethyltricosa-1,5,9,13,17,21-hexaene
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(F)F
InChIInChI=1S/C28H44F2/c1-23(2)13-9-16-26(5)19-10-17-24(3)14-7-8-15-25(4)18-11-20-27(6)21-12-22-28(29)30/h13-15,19-20,22H,7-12,16-18,21H2,1-6H3/b24-14+,25-15+,26-19+,27-20+
InChIKeyVSXSIZULFIRURF-OGDZRKEVSA-N
XLogP10.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.66
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E,9E,13E,17E)-1,1-difluoro-5,9,14,18,22-pentamethyltricosa-1,5,9,13,17,21-hexaene?
The IUPAC name of (5E,9E,13E,17E)-1,1-difluoro-5,9,14,18,22-pentamethyltricosa-1,5,9,13,17,21-hexaene (CID 15119643) is (5E,9E,13E,17E)-1,1-difluoro-5,9,14,18,22-pentamethyltricosa-1,5,9,13,17,21-hexaene.
What is the SMILES notation for (5E,9E,13E,17E)-1,1-difluoro-5,9,14,18,22-pentamethyltricosa-1,5,9,13,17,21-hexaene?
The canonical SMILES for (5E,9E,13E,17E)-1,1-difluoro-5,9,14,18,22-pentamethyltricosa-1,5,9,13,17,21-hexaene is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(F)F.
What is the InChIKey of (5E,9E,13E,17E)-1,1-difluoro-5,9,14,18,22-pentamethyltricosa-1,5,9,13,17,21-hexaene?
The InChIKey is VSXSIZULFIRURF-OGDZRKEVSA-N. The full InChI is InChI=1S/C28H44F2/c1-23(2)13-9-16-26(5)19-10-17-24(3)14-7-8-15-25(4)18-11-20-27(6)21-12-22-28(29)30/h13-15,19-20,22H,7-12,16-18,21H2,1-6H3/b24-14+,25-15+,26-19+,27-20+.
What are the key properties of (5E,9E,13E,17E)-1,1-difluoro-5,9,14,18,22-pentamethyltricosa-1,5,9,13,17,21-hexaene?
(5E,9E,13E,17E)-1,1-difluoro-5,9,14,18,22-pentamethyltricosa-1,5,9,13,17,21-hexaene has a molecular weight of 418.66 g/mol, XLogP of 10.42, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,9E,13E,17E)-1,1-difluoro-5,9,14,18,22-pentamethyltricosa-1,5,9,13,17,21-hexaene is sourced from PubChem (CID 15119643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).