1,1,1-trifluoro-3-octadeca-3,6,9,12,15-pentaenylsulfanylpropan-2-one

C21H29F3OS — CID 85340317

IUPAC1,1,1-trifluoro-3-octadeca-3,6,9,12,15-pentaenylsulfanylpropan-2-one
SMILESCCC=CCC=CCC=CCC=CCC=CCCSCC(=O)C(F)(F)F
InChIInChI=1S/C21H29F3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-20(25)21(22,23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3
InChIKeyMBGFSSHDEMMNDM-UHFFFAOYSA-N
MW386.52 g/mol
LogP6.99
Rot. Bonds14

About 1,1,1-trifluoro-3-octadeca-3,6,9,12,15-pentaenylsulfanylpropan-2-one

1,1,1-trifluoro-3-octadeca-3,6,9,12,15-pentaenylsulfanylpropan-2-one (PubChem CID 85340317) has the molecular formula C21H29F3OS and a molecular weight of 386.52 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-octadeca-3,6,9,12,15-pentaenylsulfanylpropan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-octadeca-3,6,9,12,15-pentaenylsulfanylpropan-2-one
PubChem CID85340317
Molecular FormulaC21H29F3OS
Molecular Weight386.52 g/mol
Exact Mass386.19
IUPAC Name1,1,1-trifluoro-3-octadeca-3,6,9,12,15-pentaenylsulfanylpropan-2-one
SMILESCCC=CCC=CCC=CCC=CCC=CCCSCC(=O)C(F)(F)F
InChIInChI=1S/C21H29F3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-20(25)21(22,23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3
InChIKeyMBGFSSHDEMMNDM-UHFFFAOYSA-N
XLogP6.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.52
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,1,1-trifluoro-3-octadeca-3,6,9,12,15-pentaenylsulfanylpropan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-octadeca-3,6,9,12,15-pentaenylsulfanylpropan-2-one (CID 85340317) is 1,1,1-trifluoro-3-octadeca-3,6,9,12,15-pentaenylsulfanylpropan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-octadeca-3,6,9,12,15-pentaenylsulfanylpropan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-octadeca-3,6,9,12,15-pentaenylsulfanylpropan-2-one is CCC=CCC=CCC=CCC=CCC=CCCSCC(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-octadeca-3,6,9,12,15-pentaenylsulfanylpropan-2-one?
The InChIKey is MBGFSSHDEMMNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-20(25)21(22,23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-octadeca-3,6,9,12,15-pentaenylsulfanylpropan-2-one?
1,1,1-trifluoro-3-octadeca-3,6,9,12,15-pentaenylsulfanylpropan-2-one has a molecular weight of 386.52 g/mol, XLogP of 6.99, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-octadeca-3,6,9,12,15-pentaenylsulfanylpropan-2-one is sourced from PubChem (CID 85340317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).