14-butoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyltetradecane

C19H23F17O — CID 141127597

IUPAC14-butoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyltetradecane
SMILESCCCCOCCCC(C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H23F17O/c1-3-4-9-37-10-5-6-11(2)7-8-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h11H,3-10H2,1-2H3
InChIKeyPPXVKNZSKMEHRF-UHFFFAOYSA-N
MW590.36 g/mol
LogP9.01
Rot. Bonds16

About 14-butoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyltetradecane

14-butoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyltetradecane (PubChem CID 141127597) has the molecular formula C19H23F17O and a molecular weight of 590.36 g/mol. Its IUPAC name is 14-butoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyltetradecane.

Molecular Properties

Compound Name14-butoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyltetradecane
PubChem CID141127597
Molecular FormulaC19H23F17O
Molecular Weight590.36 g/mol
Exact Mass590.15
IUPAC Name14-butoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyltetradecane
SMILESCCCCOCCCC(C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H23F17O/c1-3-4-9-37-10-5-6-11(2)7-8-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h11H,3-10H2,1-2H3
InChIKeyPPXVKNZSKMEHRF-UHFFFAOYSA-N
XLogP9.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.36
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 14-butoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyltetradecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-butoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyltetradecane?
The IUPAC name of 14-butoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyltetradecane (CID 141127597) is 14-butoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyltetradecane.
What is the SMILES notation for 14-butoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyltetradecane?
The canonical SMILES for 14-butoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyltetradecane is CCCCOCCCC(C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 14-butoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyltetradecane?
The InChIKey is PPXVKNZSKMEHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F17O/c1-3-4-9-37-10-5-6-11(2)7-8-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h11H,3-10H2,1-2H3.
What are the key properties of 14-butoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyltetradecane?
14-butoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyltetradecane has a molecular weight of 590.36 g/mol, XLogP of 9.01, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 14-butoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyltetradecane is sourced from PubChem (CID 141127597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).