ethyl 8,8,9,9,9-pentafluoro-2-prop-2-enylnonanoate

C14H21F5O2 — CID 20726896

IUPACethyl 8,8,9,9,9-pentafluoro-2-prop-2-enylnonanoate
SMILESC=CCC(CCCCCC(F)(F)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C14H21F5O2/c1-3-8-11(12(20)21-4-2)9-6-5-7-10-13(15,16)14(17,18)19/h3,11H,1,4-10H2,2H3
InChIKeyMAOXJQVIEWCWEC-UHFFFAOYSA-N
MW316.31 g/mol
LogP4.89
Rot. Bonds10

About ethyl 8,8,9,9,9-pentafluoro-2-prop-2-enylnonanoate

ethyl 8,8,9,9,9-pentafluoro-2-prop-2-enylnonanoate (PubChem CID 20726896) has the molecular formula C14H21F5O2 and a molecular weight of 316.31 g/mol. Its IUPAC name is ethyl 8,8,9,9,9-pentafluoro-2-prop-2-enylnonanoate.

Molecular Properties

Compound Nameethyl 8,8,9,9,9-pentafluoro-2-prop-2-enylnonanoate
PubChem CID20726896
Molecular FormulaC14H21F5O2
Molecular Weight316.31 g/mol
Exact Mass316.15
IUPAC Nameethyl 8,8,9,9,9-pentafluoro-2-prop-2-enylnonanoate
SMILESC=CCC(CCCCCC(F)(F)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C14H21F5O2/c1-3-8-11(12(20)21-4-2)9-6-5-7-10-13(15,16)14(17,18)19/h3,11H,1,4-10H2,2H3
InChIKeyMAOXJQVIEWCWEC-UHFFFAOYSA-N
XLogP4.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 54.89
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

2,2,2-trifluoroethyl Undec-10-enoate
CID 11482501
2,2-Difluoro-non-8-enoic acid ethyl ester
CID 10443444
Ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-oxo-2-prop-2-enyldecanoate
CID 14740118
Butyl (3S)-3-methyl-7-octenoate
CID 46910864
ethyl (2S,3S)-2-ethyl-3-[(E)-prop-1-enyl]heptanoate
CID 24881638
Ethyl 2-allylhexadecanoate
CID 14785825
Ethanol cyclooctene-4-carboxylate
CID 90449137
Ethyl 4-ethenyl-3,3-difluoro-2-oxoheptanoate
CID 10263419
Diethyl 2-(6-heptenyl)-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)malonate
CID 12015792
Ethyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)-8-nonenoate
CID 12015793
Ethyl 2-(4,4,5,5,5-pentafluoropentyl)-8-nonenoate
CID 12043782
Ethyl 2-(4,4,5,5,5-pentafluoropentyl)-9-decenoate
CID 12043786

Frequently Asked Questions

What is the IUPAC name of ethyl 8,8,9,9,9-pentafluoro-2-prop-2-enylnonanoate?
The IUPAC name of ethyl 8,8,9,9,9-pentafluoro-2-prop-2-enylnonanoate (CID 20726896) is ethyl 8,8,9,9,9-pentafluoro-2-prop-2-enylnonanoate.
What is the SMILES notation for ethyl 8,8,9,9,9-pentafluoro-2-prop-2-enylnonanoate?
The canonical SMILES for ethyl 8,8,9,9,9-pentafluoro-2-prop-2-enylnonanoate is C=CCC(CCCCCC(F)(F)C(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl 8,8,9,9,9-pentafluoro-2-prop-2-enylnonanoate?
The InChIKey is MAOXJQVIEWCWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F5O2/c1-3-8-11(12(20)21-4-2)9-6-5-7-10-13(15,16)14(17,18)19/h3,11H,1,4-10H2,2H3.
What are the key properties of ethyl 8,8,9,9,9-pentafluoro-2-prop-2-enylnonanoate?
ethyl 8,8,9,9,9-pentafluoro-2-prop-2-enylnonanoate has a molecular weight of 316.31 g/mol, XLogP of 4.89, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8,8,9,9,9-pentafluoro-2-prop-2-enylnonanoate is sourced from PubChem (CID 20726896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).