3,3,4,4,5,5,6,6,6-nonafluorohexyl non-8-enoate

C15H19F9O2 — CID 161478216

IUPAC3,3,4,4,5,5,6,6,6-nonafluorohexyl non-8-enoate
SMILESC=CCCCCCCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H19F9O2/c1-2-3-4-5-6-7-8-11(25)26-10-9-12(16,17)13(18,19)14(20,21)15(22,23)24/h2H,1,3-10H2
InChIKeyWDZPMFPYCGXAMK-UHFFFAOYSA-N
MW402.30 g/mol
LogP5.91
Rot. Bonds12

About 3,3,4,4,5,5,6,6,6-nonafluorohexyl non-8-enoate

3,3,4,4,5,5,6,6,6-nonafluorohexyl non-8-enoate (PubChem CID 161478216) has the molecular formula C15H19F9O2 and a molecular weight of 402.30 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,6-nonafluorohexyl non-8-enoate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,6-nonafluorohexyl non-8-enoate
PubChem CID161478216
Molecular FormulaC15H19F9O2
Molecular Weight402.30 g/mol
Exact Mass402.12
IUPAC Name3,3,4,4,5,5,6,6,6-nonafluorohexyl non-8-enoate
SMILESC=CCCCCCCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H19F9O2/c1-2-3-4-5-6-7-8-11(25)26-10-9-12(16,17)13(18,19)14(20,21)15(22,23)24/h2H,1,3-10H2
InChIKeyWDZPMFPYCGXAMK-UHFFFAOYSA-N
XLogP5.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.30
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 10-undecenoate
CID 12729
Butyl 10-undecenoate
CID 61027
Ethyl 9-decenoate
CID 522255
Ethyl 7-octenoate
CID 544127
(Z)-(Perfluorooctyl)ethyl 9-octadecenoate
CID 88429935
Butyl dec-9-enoate
CID 17825102
(Z)-(Perfluorodecyl)ethyl 9-octadecenoate
CID 138395089
(Z)-(Perfluorohexyl)ethyl 9-octadecenoate
CID 138395096
Propyl undec-10-enoate
CID 548339
Ethyl 8-nonenoate
CID 37085
10-Undecenoic Acid Vinyl Ester
CID 544393
Undec-10-enyl Undec-10-enoate
CID 10759343

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,6-nonafluorohexyl non-8-enoate?
The IUPAC name of 3,3,4,4,5,5,6,6,6-nonafluorohexyl non-8-enoate (CID 161478216) is 3,3,4,4,5,5,6,6,6-nonafluorohexyl non-8-enoate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,6-nonafluorohexyl non-8-enoate?
The canonical SMILES for 3,3,4,4,5,5,6,6,6-nonafluorohexyl non-8-enoate is C=CCCCCCCC(=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 non-8-enoate?
The InChIKey is WDZPMFPYCGXAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F9O2/c1-2-3-4-5-6-7-8-11(25)26-10-9-12(16,17)13(18,19)14(20,21)15(22,23)24/h2H,1,3-10H2.
What are the key properties of 3,3,4,4,5,5,6,6,6-nonafluorohexyl non-8-enoate?
3,3,4,4,5,5,6,6,6-nonafluorohexyl non-8-enoate has a molecular weight of 402.30 g/mol, XLogP of 5.91, 12 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 non-8-enoate is sourced from PubChem (CID 161478216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).