ethyl 2-(4,4,5,5,5-pentafluoropentyl)dec-9-enoate

C17H27F5O2 — CID 12043786

IUPACethyl 2-(4,4,5,5,5-pentafluoropentyl)dec-9-enoate
SMILESC=CCCCCCCC(CCCC(F)(F)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C17H27F5O2/c1-3-5-6-7-8-9-11-14(15(23)24-4-2)12-10-13-16(18,19)17(20,21)22/h3,14H,1,4-13H2,2H3
InChIKeyLAXPFJLXPRABOC-UHFFFAOYSA-N
MW358.39 g/mol
LogP6.06
Rot. Bonds13

About ethyl 2-(4,4,5,5,5-pentafluoropentyl)dec-9-enoate

ethyl 2-(4,4,5,5,5-pentafluoropentyl)dec-9-enoate (PubChem CID 12043786) has the molecular formula C17H27F5O2 and a molecular weight of 358.39 g/mol. Its IUPAC name is ethyl 2-(4,4,5,5,5-pentafluoropentyl)dec-9-enoate.

Molecular Properties

Compound Nameethyl 2-(4,4,5,5,5-pentafluoropentyl)dec-9-enoate
PubChem CID12043786
Molecular FormulaC17H27F5O2
Molecular Weight358.39 g/mol
Exact Mass358.19
IUPAC Nameethyl 2-(4,4,5,5,5-pentafluoropentyl)dec-9-enoate
SMILESC=CCCCCCCC(CCCC(F)(F)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C17H27F5O2/c1-3-5-6-7-8-9-11-14(15(23)24-4-2)12-10-13-16(18,19)17(20,21)22/h3,14H,1,4-13H2,2H3
InChIKeyLAXPFJLXPRABOC-UHFFFAOYSA-N
XLogP6.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.39
LogP ≤ 56.06
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 2-ethyloct-7-enoate
CID 175101308
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CID 141221895
12,12,13,13,13-pentafluoro-8-methyltridec-1-ene
CID 20579541
2-methylpropyl 2-oct-7-enyldec-9-enoate
CID 177270214
14,14,15,15,15-pentafluoro-8-methylpentadec-1-ene
CID 20579544
ethyl 2-(4-iodobutyl)hex-5-enoate
CID 164665131
ethane;1,1,1,2,2-pentafluoro-6-methyltetradec-13-en-7-one
CID 91073069
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010
2-pentyldec-9-enoic acid
CID 175975601
2-propylhept-6-enoyl 2-propylhept-6-enoate
CID 139914283
methyl (2S)-2-tert-butylnon-8-enoate
CID 160706565

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,4,5,5,5-pentafluoropentyl)dec-9-enoate?
The IUPAC name of ethyl 2-(4,4,5,5,5-pentafluoropentyl)dec-9-enoate (CID 12043786) is ethyl 2-(4,4,5,5,5-pentafluoropentyl)dec-9-enoate.
What is the SMILES notation for ethyl 2-(4,4,5,5,5-pentafluoropentyl)dec-9-enoate?
The canonical SMILES for ethyl 2-(4,4,5,5,5-pentafluoropentyl)dec-9-enoate is C=CCCCCCCC(CCCC(F)(F)C(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl 2-(4,4,5,5,5-pentafluoropentyl)dec-9-enoate?
The InChIKey is LAXPFJLXPRABOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F5O2/c1-3-5-6-7-8-9-11-14(15(23)24-4-2)12-10-13-16(18,19)17(20,21)22/h3,14H,1,4-13H2,2H3.
What are the key properties of ethyl 2-(4,4,5,5,5-pentafluoropentyl)dec-9-enoate?
ethyl 2-(4,4,5,5,5-pentafluoropentyl)dec-9-enoate has a molecular weight of 358.39 g/mol, XLogP of 6.06, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,4,5,5,5-pentafluoropentyl)dec-9-enoate is sourced from PubChem (CID 12043786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).