diethyl 2-prop-2-enyl-2-(4,4,4-trifluorobutyl)propanedioate

C14H21F3O4 — CID 162400791

IUPACdiethyl 2-prop-2-enyl-2-(4,4,4-trifluorobutyl)propanedioate
SMILESC=CCC(CCCC(F)(F)F)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H21F3O4/c1-4-8-13(11(18)20-5-2,12(19)21-6-3)9-7-10-14(15,16)17/h4H,1,5-10H2,2-3H3
InChIKeyRRWUMHIBARYZHN-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.41
Rot. Bonds9

About diethyl 2-prop-2-enyl-2-(4,4,4-trifluorobutyl)propanedioate

diethyl 2-prop-2-enyl-2-(4,4,4-trifluorobutyl)propanedioate (PubChem CID 162400791) has the molecular formula C14H21F3O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is diethyl 2-prop-2-enyl-2-(4,4,4-trifluorobutyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-prop-2-enyl-2-(4,4,4-trifluorobutyl)propanedioate
PubChem CID162400791
Molecular FormulaC14H21F3O4
Molecular Weight310.31 g/mol
Exact Mass310.14
IUPAC Namediethyl 2-prop-2-enyl-2-(4,4,4-trifluorobutyl)propanedioate
SMILESC=CCC(CCCC(F)(F)F)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H21F3O4/c1-4-8-13(11(18)20-5-2,12(19)21-6-3)9-7-10-14(15,16)17/h4H,1,5-10H2,2-3H3
InChIKeyRRWUMHIBARYZHN-UHFFFAOYSA-N
XLogP3.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-prop-2-enyl-2-(4,4,4-trifluorobutyl)propanedioate?
The IUPAC name of diethyl 2-prop-2-enyl-2-(4,4,4-trifluorobutyl)propanedioate (CID 162400791) is diethyl 2-prop-2-enyl-2-(4,4,4-trifluorobutyl)propanedioate.
What is the SMILES notation for diethyl 2-prop-2-enyl-2-(4,4,4-trifluorobutyl)propanedioate?
The canonical SMILES for diethyl 2-prop-2-enyl-2-(4,4,4-trifluorobutyl)propanedioate is C=CCC(CCCC(F)(F)F)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-prop-2-enyl-2-(4,4,4-trifluorobutyl)propanedioate?
The InChIKey is RRWUMHIBARYZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3O4/c1-4-8-13(11(18)20-5-2,12(19)21-6-3)9-7-10-14(15,16)17/h4H,1,5-10H2,2-3H3.
What are the key properties of diethyl 2-prop-2-enyl-2-(4,4,4-trifluorobutyl)propanedioate?
diethyl 2-prop-2-enyl-2-(4,4,4-trifluorobutyl)propanedioate has a molecular weight of 310.31 g/mol, XLogP of 3.41, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-prop-2-enyl-2-(4,4,4-trifluorobutyl)propanedioate is sourced from PubChem (CID 162400791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).