CID 158938378

C16H4F30ORb — CID 158938378

IUPAC—
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Rb]
InChIInChI=1S/C16H4F30O.Rb/c17-3(18,5(21,22)7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)43)1-47-2-4(19,20)6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(44,45)46;/h1-2H2;
InChIKeyJJXZBVKCUMRIEB-UHFFFAOYSA-N
MW867.61 g/mol
LogP9.37
Rot. Bonds14

About CID 158938378

CID 158938378 (PubChem CID 158938378) has the molecular formula C16H4F30ORb and a molecular weight of 867.61 g/mol.

Molecular Properties

Compound NameCID 158938378
PubChem CID158938378
Molecular FormulaC16H4F30ORb
Molecular Weight867.61 g/mol
Exact Mass866.89
IUPAC Name—
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Rb]
InChIInChI=1S/C16H4F30O.Rb/c17-3(18,5(21,22)7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)43)1-47-2-4(19,20)6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(44,45)46;/h1-2H2;
InChIKeyJJXZBVKCUMRIEB-UHFFFAOYSA-N
XLogP9.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.61
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-9-[2,2,3,3,4,4,5,5,6,6,7,7,8,9,9,9-hexadecafluoro-8-(trifluoromethyl)nonoxy]-2-(trifluoromethyl)nonane
CID 141408599
6-(2-chloroethoxy)-1,1,1,2,2,3,3,4,4,5,5-undecafluorohexane
CID 98454570
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-nonadecafluoro-10-prop-2-enoxydecane
CID 102243921
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-prop-2-enoxyheptane
CID 102243922
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-methoxyoctane
CID 21057502
1,1,1,2,2,3,3,4,4,5,5-undecafluoro-6-methoxyhexane
CID 71669115
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-[2-methoxy-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)propoxy]octane
CID 170096223
1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)propan-2-ol
CID 14693074
3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)propanenitrile
CID 98460783
1,1,1,2,2,3,3,4,4-nonafluoro-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pentane
CID 102378165
2-methyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxymethyl)oxirane
CID 22715507
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-[2-[2-[2-[2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethoxy]ethoxy]ethoxy]ethoxy]octane
CID 163325065

Frequently Asked Questions

What is the IUPAC name of CID 158938378?
The IUPAC name of CID 158938378 (CID 158938378) is not available.
What is the SMILES notation for CID 158938378?
The canonical SMILES for CID 158938378 is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Rb].
What is the InChIKey of CID 158938378?
The InChIKey is JJXZBVKCUMRIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H4F30O.Rb/c17-3(18,5(21,22)7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)43)1-47-2-4(19,20)6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(44,45)46;/h1-2H2;.
What are the key properties of CID 158938378?
CID 158938378 has a molecular weight of 867.61 g/mol, XLogP of 9.37, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158938378 is sourced from PubChem (CID 158938378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).