3-O-tert-butyl 1-O-ethyl 2-(difluoromethyl)-2-(2-methylpropyl)propanedioate

C14H24F2O4 — CID 14724207

IUPAC3-O-tert-butyl 1-O-ethyl 2-(difluoromethyl)-2-(2-methylpropyl)propanedioate
SMILESCCOC(=O)C(CC(C)C)(C(=O)OC(C)(C)C)C(F)F
InChIInChI=1S/C14H24F2O4/c1-7-19-11(17)14(10(15)16,8-9(2)3)12(18)20-13(4,5)6/h9-10H,7-8H2,1-6H3
InChIKeyRAHYJVANUDEUDR-UHFFFAOYSA-N
MW294.34 g/mol
LogP3.19
Rot. Bonds6

About 3-O-tert-butyl 1-O-ethyl 2-(difluoromethyl)-2-(2-methylpropyl)propanedioate

3-O-tert-butyl 1-O-ethyl 2-(difluoromethyl)-2-(2-methylpropyl)propanedioate (PubChem CID 14724207) has the molecular formula C14H24F2O4 and a molecular weight of 294.34 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-ethyl 2-(difluoromethyl)-2-(2-methylpropyl)propanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-ethyl 2-(difluoromethyl)-2-(2-methylpropyl)propanedioate
PubChem CID14724207
Molecular FormulaC14H24F2O4
Molecular Weight294.34 g/mol
Exact Mass294.16
IUPAC Name3-O-tert-butyl 1-O-ethyl 2-(difluoromethyl)-2-(2-methylpropyl)propanedioate
SMILESCCOC(=O)C(CC(C)C)(C(=O)OC(C)(C)C)C(F)F
InChIInChI=1S/C14H24F2O4/c1-7-19-11(17)14(10(15)16,8-9(2)3)12(18)20-13(4,5)6/h9-10H,7-8H2,1-6H3
InChIKeyRAHYJVANUDEUDR-UHFFFAOYSA-N
XLogP3.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-ethyl 2-(difluoromethyl)-2-(2-methylpropyl)propanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-ethyl 2-(difluoromethyl)-2-(2-methylpropyl)propanedioate (CID 14724207) is 3-O-tert-butyl 1-O-ethyl 2-(difluoromethyl)-2-(2-methylpropyl)propanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-ethyl 2-(difluoromethyl)-2-(2-methylpropyl)propanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-ethyl 2-(difluoromethyl)-2-(2-methylpropyl)propanedioate is CCOC(=O)C(CC(C)C)(C(=O)OC(C)(C)C)C(F)F.
What is the InChIKey of 3-O-tert-butyl 1-O-ethyl 2-(difluoromethyl)-2-(2-methylpropyl)propanedioate?
The InChIKey is RAHYJVANUDEUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F2O4/c1-7-19-11(17)14(10(15)16,8-9(2)3)12(18)20-13(4,5)6/h9-10H,7-8H2,1-6H3.
What are the key properties of 3-O-tert-butyl 1-O-ethyl 2-(difluoromethyl)-2-(2-methylpropyl)propanedioate?
3-O-tert-butyl 1-O-ethyl 2-(difluoromethyl)-2-(2-methylpropyl)propanedioate has a molecular weight of 294.34 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-ethyl 2-(difluoromethyl)-2-(2-methylpropyl)propanedioate is sourced from PubChem (CID 14724207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).