3,3,4,4,5,5,6,6,6-nonafluorohexyl (Z)-but-2-enoate

C10H9F9O2 — CID 124747928

IUPAC3,3,4,4,5,5,6,6,6-nonafluorohexyl (Z)-but-2-enoate
SMILESC/C=C\C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H9F9O2/c1-2-3-6(20)21-5-4-7(11,12)8(13,14)9(15,16)10(17,18)19/h2-3H,4-5H2,1H3/b3-2-
InChIKeyVFWHAQPIJRRWSO-IHWYPQMZSA-N
MW332.16 g/mol
LogP3.96
Rot. Bonds6

About 3,3,4,4,5,5,6,6,6-nonafluorohexyl (Z)-but-2-enoate

3,3,4,4,5,5,6,6,6-nonafluorohexyl (Z)-but-2-enoate (PubChem CID 124747928) has the molecular formula C10H9F9O2 and a molecular weight of 332.16 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,6-nonafluorohexyl (Z)-but-2-enoate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,6-nonafluorohexyl (Z)-but-2-enoate
PubChem CID124747928
Molecular FormulaC10H9F9O2
Molecular Weight332.16 g/mol
Exact Mass332.05
IUPAC Name3,3,4,4,5,5,6,6,6-nonafluorohexyl (Z)-but-2-enoate
SMILESC/C=C\C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H9F9O2/c1-2-3-6(20)21-5-4-7(11,12)8(13,14)9(15,16)10(17,18)19/h2-3H,4-5H2,1H3/b3-2-
InChIKeyVFWHAQPIJRRWSO-IHWYPQMZSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.16
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) but-2-enedioate
CID 2782231
4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-4-oxobut-2-enoic acid
CID 90945500
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
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-methylpropanoate
CID 88853269
3,3,4,4,5,5,6,6,6-nonafluorohexyl propyl carbonate
CID 99769637
(4,4,5,5-tetrafluoro-8-hydroxyoctyl) but-2-enoate
CID 174343988
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2,2,3,3-tetrafluoro-5-prop-2-enoyloxypentanoate
CID 88526302
(3-methoxy-3-methylbutyl) but-2-enoate
CID 161484062
3,3,4,4,5,5,6,6,6-nonafluorohexyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 88941429
(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 2-methylbutanoate
CID 20727687

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,6-nonafluorohexyl (Z)-but-2-enoate?
The IUPAC name of 3,3,4,4,5,5,6,6,6-nonafluorohexyl (Z)-but-2-enoate (CID 124747928) is 3,3,4,4,5,5,6,6,6-nonafluorohexyl (Z)-but-2-enoate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,6-nonafluorohexyl (Z)-but-2-enoate?
The canonical SMILES for 3,3,4,4,5,5,6,6,6-nonafluorohexyl (Z)-but-2-enoate is C/C=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 (Z)-but-2-enoate?
The InChIKey is VFWHAQPIJRRWSO-IHWYPQMZSA-N. The full InChI is InChI=1S/C10H9F9O2/c1-2-3-6(20)21-5-4-7(11,12)8(13,14)9(15,16)10(17,18)19/h2-3H,4-5H2,1H3/b3-2-.
What are the key properties of 3,3,4,4,5,5,6,6,6-nonafluorohexyl (Z)-but-2-enoate?
3,3,4,4,5,5,6,6,6-nonafluorohexyl (Z)-but-2-enoate has a molecular weight of 332.16 g/mol, XLogP of 3.96, 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 (Z)-but-2-enoate is sourced from PubChem (CID 124747928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).