4,4,7,9,9,12,16-heptamethyl-3-(trifluoromethyl)heptadeca-6,11,15-trien-2-one

C25H41F3O — CID 123995091

IUPAC4,4,7,9,9,12,16-heptamethyl-3-(trifluoromethyl)heptadeca-6,11,15-trien-2-one
SMILESCC(=O)C(C(F)(F)F)C(C)(C)CC=C(C)CC(C)(C)CC=C(C)CCC=C(C)C
InChIInChI=1S/C25H41F3O/c1-18(2)11-10-12-19(3)13-15-23(6,7)17-20(4)14-16-24(8,9)22(21(5)29)25(26,27)28/h11,13-14,22H,10,12,15-17H2,1-9H3
InChIKeyZWCVYNPCRYILMM-UHFFFAOYSA-N
MW414.60 g/mol
LogP8.62
Rot. Bonds11

About 4,4,7,9,9,12,16-heptamethyl-3-(trifluoromethyl)heptadeca-6,11,15-trien-2-one

4,4,7,9,9,12,16-heptamethyl-3-(trifluoromethyl)heptadeca-6,11,15-trien-2-one (PubChem CID 123995091) has the molecular formula C25H41F3O and a molecular weight of 414.60 g/mol. Its IUPAC name is 4,4,7,9,9,12,16-heptamethyl-3-(trifluoromethyl)heptadeca-6,11,15-trien-2-one.

Molecular Properties

Compound Name4,4,7,9,9,12,16-heptamethyl-3-(trifluoromethyl)heptadeca-6,11,15-trien-2-one
PubChem CID123995091
Molecular FormulaC25H41F3O
Molecular Weight414.60 g/mol
Exact Mass414.31
IUPAC Name4,4,7,9,9,12,16-heptamethyl-3-(trifluoromethyl)heptadeca-6,11,15-trien-2-one
SMILESCC(=O)C(C(F)(F)F)C(C)(C)CC=C(C)CC(C)(C)CC=C(C)CCC=C(C)C
InChIInChI=1S/C25H41F3O/c1-18(2)11-10-12-19(3)13-15-23(6,7)17-20(4)14-16-24(8,9)22(21(5)29)25(26,27)28/h11,13-14,22H,10,12,15-17H2,1-9H3
InChIKeyZWCVYNPCRYILMM-UHFFFAOYSA-N
XLogP8.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.60
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(6E,10Z,14E)-2,6,10,14,17,17-hexamethyloctadeca-2,6,10,14-tetraene;(6Z,10E)-2,6,10,13,13-pentamethyltetradeca-2,6,10-triene;(6E)-2,6,9,9-tetramethyldeca-2,6-diene;2,5,5-trimethylhex-2-ene
CID 163844448
(5E,9E,13E,17E)-1,1,1-trifluoro-5,9,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-one
CID 10813531
(4E,8E,12E,16E,20E)-2-hydroxy-2,4,8,12,17,21,25-heptamethylhexacosa-4,8,12,16,20,24-hexaenoic acid
CID 176897325
2,2,6,10-tetramethylundeca-5,9-dien-3-one
CID 71393329
(3E)-1,1,1-trifluoro-4,8-dimethylnona-3,7-dien-2-ol
CID 56942415
2-hydroxy-2-(hydroxymethyl)-5,9-dimethyldeca-4,8-dienoic acid
CID 173203965
13-(2,6-dimethylhepta-1,5-dienyl)-13-iodo-2,6,10,16,20,24-hexamethylpentacosa-2,6,10,15,19,23-hexaene
CID 54091067
(5E)-3,3,6,8,8,11-hexamethyldodeca-5,10-diene-1-thiol
CID 88849763
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782

Frequently Asked Questions

What is the IUPAC name of 4,4,7,9,9,12,16-heptamethyl-3-(trifluoromethyl)heptadeca-6,11,15-trien-2-one?
The IUPAC name of 4,4,7,9,9,12,16-heptamethyl-3-(trifluoromethyl)heptadeca-6,11,15-trien-2-one (CID 123995091) is 4,4,7,9,9,12,16-heptamethyl-3-(trifluoromethyl)heptadeca-6,11,15-trien-2-one.
What is the SMILES notation for 4,4,7,9,9,12,16-heptamethyl-3-(trifluoromethyl)heptadeca-6,11,15-trien-2-one?
The canonical SMILES for 4,4,7,9,9,12,16-heptamethyl-3-(trifluoromethyl)heptadeca-6,11,15-trien-2-one is CC(=O)C(C(F)(F)F)C(C)(C)CC=C(C)CC(C)(C)CC=C(C)CCC=C(C)C.
What is the InChIKey of 4,4,7,9,9,12,16-heptamethyl-3-(trifluoromethyl)heptadeca-6,11,15-trien-2-one?
The InChIKey is ZWCVYNPCRYILMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41F3O/c1-18(2)11-10-12-19(3)13-15-23(6,7)17-20(4)14-16-24(8,9)22(21(5)29)25(26,27)28/h11,13-14,22H,10,12,15-17H2,1-9H3.
What are the key properties of 4,4,7,9,9,12,16-heptamethyl-3-(trifluoromethyl)heptadeca-6,11,15-trien-2-one?
4,4,7,9,9,12,16-heptamethyl-3-(trifluoromethyl)heptadeca-6,11,15-trien-2-one has a molecular weight of 414.60 g/mol, XLogP of 8.62, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,7,9,9,12,16-heptamethyl-3-(trifluoromethyl)heptadeca-6,11,15-trien-2-one is sourced from PubChem (CID 123995091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).