3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylpropanoate

C10H11F9O2 — CID 88853269

IUPAC3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H11F9O2/c1-5(2)6(20)21-4-3-7(11,12)8(13,14)9(15,16)10(17,18)19/h5H,3-4H2,1-2H3
InChIKeyPMBHSYZKGXBSIY-UHFFFAOYSA-N
MW334.18 g/mol
LogP4.04
Rot. Bonds6

About 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylpropanoate

3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylpropanoate (PubChem CID 88853269) has the molecular formula C10H11F9O2 and a molecular weight of 334.18 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylpropanoate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylpropanoate
PubChem CID88853269
Molecular FormulaC10H11F9O2
Molecular Weight334.18 g/mol
Exact Mass334.06
IUPAC Name3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H11F9O2/c1-5(2)6(20)21-4-3-7(11,12)8(13,14)9(15,16)10(17,18)19/h5H,3-4H2,1-2H3
InChIKeyPMBHSYZKGXBSIY-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.18
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylbutanoate
CID 20727687
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl acetate
CID 121274321
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-(trioxidanylsulfanyl)propanoate
CID 20783132
bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-aminobutanedioate
CID 86219112
3,3,4,4,5,5,6,6,6-nonafluorohexyl propyl carbonate
CID 99769637
1-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 4-O-propan-2-yl (E)-but-2-enedioate
CID 88503706
2-(2-methylpropanoyloxy)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 118049016
(4-bromo-3,3,4,4-tetrafluorobutyl) 3,3,4,4,5,5,6,6,6-nonafluorohexyl carbonate
CID 99769714
3,3,4,4,5,5,6,6,6-nonafluorohexyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 88941429
bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) but-2-enedioate
CID 2782231
[2-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-2-oxoethyl] 2-methylpropanoate
CID 118909062
3,3,4,4,5,5,6,6,6-nonafluorohexyl (Z)-but-2-enoate
CID 124747928

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylpropanoate?
The IUPAC name of 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylpropanoate (CID 88853269) is 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylpropanoate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylpropanoate?
The canonical SMILES for 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylpropanoate is CC(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylpropanoate?
The InChIKey is PMBHSYZKGXBSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F9O2/c1-5(2)6(20)21-4-3-7(11,12)8(13,14)9(15,16)10(17,18)19/h5H,3-4H2,1-2H3.
What are the key properties of 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylpropanoate?
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylpropanoate has a molecular weight of 334.18 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylpropanoate is sourced from PubChem (CID 88853269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).