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

C18H29F5O2 — CID 141040090

IUPACethyl 2-(4,4,5,5,5-pentafluoropentyl)undec-9-enoate
SMILESCC=CCCCCCCC(CCCC(F)(F)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C18H29F5O2/c1-3-5-6-7-8-9-10-12-15(16(24)25-4-2)13-11-14-17(19,20)18(21,22)23/h3,5,15H,4,6-14H2,1-2H3
InChIKeyRBOHESIKTVNLES-UHFFFAOYSA-N
MW372.42 g/mol
LogP6.45
Rot. Bonds13

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

ethyl 2-(4,4,5,5,5-pentafluoropentyl)undec-9-enoate (PubChem CID 141040090) has the molecular formula C18H29F5O2 and a molecular weight of 372.42 g/mol. Its IUPAC name is ethyl 2-(4,4,5,5,5-pentafluoropentyl)undec-9-enoate.

Molecular Properties

Compound Nameethyl 2-(4,4,5,5,5-pentafluoropentyl)undec-9-enoate
PubChem CID141040090
Molecular FormulaC18H29F5O2
Molecular Weight372.42 g/mol
Exact Mass372.21
IUPAC Nameethyl 2-(4,4,5,5,5-pentafluoropentyl)undec-9-enoate
SMILESCC=CCCCCCCC(CCCC(F)(F)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C18H29F5O2/c1-3-5-6-7-8-9-10-12-15(16(24)25-4-2)13-11-14-17(19,20)18(21,22)23/h3,5,15H,4,6-14H2,1-2H3
InChIKeyRBOHESIKTVNLES-UHFFFAOYSA-N
XLogP6.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.42
LogP ≤ 56.45
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,4,5,5,5-pentafluoropentyl)undec-9-enoate?
The IUPAC name of ethyl 2-(4,4,5,5,5-pentafluoropentyl)undec-9-enoate (CID 141040090) is ethyl 2-(4,4,5,5,5-pentafluoropentyl)undec-9-enoate.
What is the SMILES notation for ethyl 2-(4,4,5,5,5-pentafluoropentyl)undec-9-enoate?
The canonical SMILES for ethyl 2-(4,4,5,5,5-pentafluoropentyl)undec-9-enoate is CC=CCCCCCCC(CCCC(F)(F)C(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl 2-(4,4,5,5,5-pentafluoropentyl)undec-9-enoate?
The InChIKey is RBOHESIKTVNLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F5O2/c1-3-5-6-7-8-9-10-12-15(16(24)25-4-2)13-11-14-17(19,20)18(21,22)23/h3,5,15H,4,6-14H2,1-2H3.
What are the key properties of ethyl 2-(4,4,5,5,5-pentafluoropentyl)undec-9-enoate?
ethyl 2-(4,4,5,5,5-pentafluoropentyl)undec-9-enoate has a molecular weight of 372.42 g/mol, XLogP of 6.45, 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)undec-9-enoate is sourced from PubChem (CID 141040090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).