1,1,1,2,3,4,5,5,5-nonafluoro-2-methyl-4-(propoxymethyl)pentane

C10H13F9O — CID 87159391

IUPAC1,1,1,2,3,4,5,5,5-nonafluoro-2-methyl-4-(propoxymethyl)pentane
SMILESCCCOCC(F)(C(F)C(C)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H13F9O/c1-3-4-20-5-8(13,10(17,18)19)6(11)7(2,12)9(14,15)16/h6H,3-5H2,1-2H3
InChIKeyHURBXGFQCOAACE-UHFFFAOYSA-N
MW320.20 g/mol
LogP4.31
Rot. Bonds6

About 1,1,1,2,3,4,5,5,5-nonafluoro-2-methyl-4-(propoxymethyl)pentane

1,1,1,2,3,4,5,5,5-nonafluoro-2-methyl-4-(propoxymethyl)pentane (PubChem CID 87159391) has the molecular formula C10H13F9O and a molecular weight of 320.20 g/mol. Its IUPAC name is 1,1,1,2,3,4,5,5,5-nonafluoro-2-methyl-4-(propoxymethyl)pentane.

Molecular Properties

Compound Name1,1,1,2,3,4,5,5,5-nonafluoro-2-methyl-4-(propoxymethyl)pentane
PubChem CID87159391
Molecular FormulaC10H13F9O
Molecular Weight320.20 g/mol
Exact Mass320.08
IUPAC Name1,1,1,2,3,4,5,5,5-nonafluoro-2-methyl-4-(propoxymethyl)pentane
SMILESCCCOCC(F)(C(F)C(C)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H13F9O/c1-3-4-20-5-8(13,10(17,18)19)6(11)7(2,12)9(14,15)16/h6H,3-5H2,1-2H3
InChIKeyHURBXGFQCOAACE-UHFFFAOYSA-N
XLogP4.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.20
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,3,4,5,5,5-nonafluoro-2-methyl-4-(propoxymethyl)pentane?
The IUPAC name of 1,1,1,2,3,4,5,5,5-nonafluoro-2-methyl-4-(propoxymethyl)pentane (CID 87159391) is 1,1,1,2,3,4,5,5,5-nonafluoro-2-methyl-4-(propoxymethyl)pentane.
What is the SMILES notation for 1,1,1,2,3,4,5,5,5-nonafluoro-2-methyl-4-(propoxymethyl)pentane?
The canonical SMILES for 1,1,1,2,3,4,5,5,5-nonafluoro-2-methyl-4-(propoxymethyl)pentane is CCCOCC(F)(C(F)C(C)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,3,4,5,5,5-nonafluoro-2-methyl-4-(propoxymethyl)pentane?
The InChIKey is HURBXGFQCOAACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F9O/c1-3-4-20-5-8(13,10(17,18)19)6(11)7(2,12)9(14,15)16/h6H,3-5H2,1-2H3.
What are the key properties of 1,1,1,2,3,4,5,5,5-nonafluoro-2-methyl-4-(propoxymethyl)pentane?
1,1,1,2,3,4,5,5,5-nonafluoro-2-methyl-4-(propoxymethyl)pentane has a molecular weight of 320.20 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,3,4,5,5,5-nonafluoro-2-methyl-4-(propoxymethyl)pentane is sourced from PubChem (CID 87159391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).