diethyl 2-hex-5-enyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate

C18H27F5O4 — CID 22718044

IUPACdiethyl 2-hex-5-enyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate
SMILESC=CCCCCC(CCCC(F)(F)C(F)(F)F)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H27F5O4/c1-4-7-8-9-11-16(14(24)26-5-2,15(25)27-6-3)12-10-13-17(19,20)18(21,22)23/h4H,1,5-13H2,2-3H3
InChIKeyANYWXCSPPNTCSO-UHFFFAOYSA-N
MW402.40 g/mol
LogP5.21
Rot. Bonds13

About diethyl 2-hex-5-enyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate

diethyl 2-hex-5-enyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate (PubChem CID 22718044) has the molecular formula C18H27F5O4 and a molecular weight of 402.40 g/mol. Its IUPAC name is diethyl 2-hex-5-enyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-hex-5-enyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate
PubChem CID22718044
Molecular FormulaC18H27F5O4
Molecular Weight402.40 g/mol
Exact Mass402.18
IUPAC Namediethyl 2-hex-5-enyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate
SMILESC=CCCCCC(CCCC(F)(F)C(F)(F)F)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H27F5O4/c1-4-7-8-9-11-16(14(24)26-5-2,15(25)27-6-3)12-10-13-17(19,20)18(21,22)23/h4H,1,5-13H2,2-3H3
InChIKeyANYWXCSPPNTCSO-UHFFFAOYSA-N
XLogP5.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.40
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze diethyl 2-hex-5-enyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 2-hex-5-enyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate?
The IUPAC name of diethyl 2-hex-5-enyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate (CID 22718044) is diethyl 2-hex-5-enyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate.
What is the SMILES notation for diethyl 2-hex-5-enyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate?
The canonical SMILES for diethyl 2-hex-5-enyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate is C=CCCCCC(CCCC(F)(F)C(F)(F)F)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-hex-5-enyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate?
The InChIKey is ANYWXCSPPNTCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F5O4/c1-4-7-8-9-11-16(14(24)26-5-2,15(25)27-6-3)12-10-13-17(19,20)18(21,22)23/h4H,1,5-13H2,2-3H3.
What are the key properties of diethyl 2-hex-5-enyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate?
diethyl 2-hex-5-enyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate has a molecular weight of 402.40 g/mol, XLogP of 5.21, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-hex-5-enyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate is sourced from PubChem (CID 22718044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).