4,4,5,5,5-pentafluoropentyl non-8-enoate

C14H21F5O2 — CID 150914176

IUPAC4,4,5,5,5-pentafluoropentyl non-8-enoate
SMILESC=CCCCCCCC(=O)OCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C14H21F5O2/c1-2-3-4-5-6-7-9-12(20)21-11-8-10-13(15,16)14(17,18)19/h2H,1,3-11H2
InChIKeyLCPYQFAOLZQHND-UHFFFAOYSA-N
MW316.31 g/mol
LogP5.03
Rot. Bonds11

About 4,4,5,5,5-pentafluoropentyl non-8-enoate

4,4,5,5,5-pentafluoropentyl non-8-enoate (PubChem CID 150914176) has the molecular formula C14H21F5O2 and a molecular weight of 316.31 g/mol. Its IUPAC name is 4,4,5,5,5-pentafluoropentyl non-8-enoate.

Molecular Properties

Compound Name4,4,5,5,5-pentafluoropentyl non-8-enoate
PubChem CID150914176
Molecular FormulaC14H21F5O2
Molecular Weight316.31 g/mol
Exact Mass316.15
IUPAC Name4,4,5,5,5-pentafluoropentyl non-8-enoate
SMILESC=CCCCCCCC(=O)OCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C14H21F5O2/c1-2-3-4-5-6-7-9-12(20)21-11-8-10-13(15,16)14(17,18)19/h2H,1,3-11H2
InChIKeyLCPYQFAOLZQHND-UHFFFAOYSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.31
LogP ≤ 55.03
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 4,4,5,5,5-pentafluoropentyl non-8-enoate?
The IUPAC name of 4,4,5,5,5-pentafluoropentyl non-8-enoate (CID 150914176) is 4,4,5,5,5-pentafluoropentyl non-8-enoate.
What is the SMILES notation for 4,4,5,5,5-pentafluoropentyl non-8-enoate?
The canonical SMILES for 4,4,5,5,5-pentafluoropentyl non-8-enoate is C=CCCCCCCC(=O)OCCCC(F)(F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,5-pentafluoropentyl non-8-enoate?
The InChIKey is LCPYQFAOLZQHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F5O2/c1-2-3-4-5-6-7-9-12(20)21-11-8-10-13(15,16)14(17,18)19/h2H,1,3-11H2.
What are the key properties of 4,4,5,5,5-pentafluoropentyl non-8-enoate?
4,4,5,5,5-pentafluoropentyl non-8-enoate has a molecular weight of 316.31 g/mol, XLogP of 5.03, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,5-pentafluoropentyl non-8-enoate is sourced from PubChem (CID 150914176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).