(5E,9E,13E,17E)-1,1,1-trifluoro-5,9,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-one

C28H43F3O — CID 10813531

IUPAC(5E,9E,13E,17E)-1,1,1-trifluoro-5,9,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC(=O)C(F)(F)F
InChIInChI=1S/C28H43F3O/c1-22(2)12-9-15-25(5)18-10-16-23(3)13-7-8-14-24(4)17-11-19-26(6)20-21-27(32)28(29,30)31/h12-14,18-19H,7-11,15-17,20-21H2,1-6H3/b23-13+,24-14+,25-18+,26-19+
InChIKeyYGTCJLYFHBJGDC-KDSGDVRDSA-N
MW452.65 g/mol
LogP9.77
Rot. Bonds15

About (5E,9E,13E,17E)-1,1,1-trifluoro-5,9,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-one

(5E,9E,13E,17E)-1,1,1-trifluoro-5,9,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-one (PubChem CID 10813531) has the molecular formula C28H43F3O and a molecular weight of 452.65 g/mol. Its IUPAC name is (5E,9E,13E,17E)-1,1,1-trifluoro-5,9,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-one.

Molecular Properties

Compound Name(5E,9E,13E,17E)-1,1,1-trifluoro-5,9,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-one
PubChem CID10813531
Molecular FormulaC28H43F3O
Molecular Weight452.65 g/mol
Exact Mass452.33
IUPAC Name(5E,9E,13E,17E)-1,1,1-trifluoro-5,9,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC(=O)C(F)(F)F
InChIInChI=1S/C28H43F3O/c1-22(2)12-9-15-25(5)18-10-16-23(3)13-7-8-14-24(4)17-11-19-26(6)20-21-27(32)28(29,30)31/h12-14,18-19H,7-11,15-17,20-21H2,1-6H3/b23-13+,24-14+,25-18+,26-19+
InChIKeyYGTCJLYFHBJGDC-KDSGDVRDSA-N
XLogP9.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.65
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (5E,9E,13E,17E)-1,1,1-trifluoro-5,9,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-one?
The IUPAC name of (5E,9E,13E,17E)-1,1,1-trifluoro-5,9,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-one (CID 10813531) is (5E,9E,13E,17E)-1,1,1-trifluoro-5,9,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-one.
What is the SMILES notation for (5E,9E,13E,17E)-1,1,1-trifluoro-5,9,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-one?
The canonical SMILES for (5E,9E,13E,17E)-1,1,1-trifluoro-5,9,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-one is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC(=O)C(F)(F)F.
What is the InChIKey of (5E,9E,13E,17E)-1,1,1-trifluoro-5,9,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-one?
The InChIKey is YGTCJLYFHBJGDC-KDSGDVRDSA-N. The full InChI is InChI=1S/C28H43F3O/c1-22(2)12-9-15-25(5)18-10-16-23(3)13-7-8-14-24(4)17-11-19-26(6)20-21-27(32)28(29,30)31/h12-14,18-19H,7-11,15-17,20-21H2,1-6H3/b23-13+,24-14+,25-18+,26-19+.
What are the key properties of (5E,9E,13E,17E)-1,1,1-trifluoro-5,9,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-one?
(5E,9E,13E,17E)-1,1,1-trifluoro-5,9,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-one has a molecular weight of 452.65 g/mol, XLogP of 9.77, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,9E,13E,17E)-1,1,1-trifluoro-5,9,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-one is sourced from PubChem (CID 10813531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).