1-O-(difluoromethyl) 3-O-ethyl 2-(2-methylprop-2-enyl)propanedioate

C10H14F2O4 — CID 54537638

IUPAC1-O-(difluoromethyl) 3-O-ethyl 2-(2-methylprop-2-enyl)propanedioate
SMILESC=C(C)CC(C(=O)OCC)C(=O)OC(F)F
InChIInChI=1S/C10H14F2O4/c1-4-15-8(13)7(5-6(2)3)9(14)16-10(11)12/h7,10H,2,4-5H2,1,3H3
InChIKeyZAXUJRLYKPXBQQ-UHFFFAOYSA-N
MW236.21 g/mol
LogP1.90
Rot. Bonds6

About 1-O-(difluoromethyl) 3-O-ethyl 2-(2-methylprop-2-enyl)propanedioate

1-O-(difluoromethyl) 3-O-ethyl 2-(2-methylprop-2-enyl)propanedioate (PubChem CID 54537638) has the molecular formula C10H14F2O4 and a molecular weight of 236.21 g/mol. Its IUPAC name is 1-O-(difluoromethyl) 3-O-ethyl 2-(2-methylprop-2-enyl)propanedioate.

Molecular Properties

Compound Name1-O-(difluoromethyl) 3-O-ethyl 2-(2-methylprop-2-enyl)propanedioate
PubChem CID54537638
Molecular FormulaC10H14F2O4
Molecular Weight236.21 g/mol
Exact Mass236.09
IUPAC Name1-O-(difluoromethyl) 3-O-ethyl 2-(2-methylprop-2-enyl)propanedioate
SMILESC=C(C)CC(C(=O)OCC)C(=O)OC(F)F
InChIInChI=1S/C10H14F2O4/c1-4-15-8(13)7(5-6(2)3)9(14)16-10(11)12/h7,10H,2,4-5H2,1,3H3
InChIKeyZAXUJRLYKPXBQQ-UHFFFAOYSA-N
XLogP1.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.21
LogP ≤ 51.90
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 1-O-(difluoromethyl) 3-O-ethyl 2-(2-methylprop-2-enyl)propanedioate?
The IUPAC name of 1-O-(difluoromethyl) 3-O-ethyl 2-(2-methylprop-2-enyl)propanedioate (CID 54537638) is 1-O-(difluoromethyl) 3-O-ethyl 2-(2-methylprop-2-enyl)propanedioate.
What is the SMILES notation for 1-O-(difluoromethyl) 3-O-ethyl 2-(2-methylprop-2-enyl)propanedioate?
The canonical SMILES for 1-O-(difluoromethyl) 3-O-ethyl 2-(2-methylprop-2-enyl)propanedioate is C=C(C)CC(C(=O)OCC)C(=O)OC(F)F.
What is the InChIKey of 1-O-(difluoromethyl) 3-O-ethyl 2-(2-methylprop-2-enyl)propanedioate?
The InChIKey is ZAXUJRLYKPXBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2O4/c1-4-15-8(13)7(5-6(2)3)9(14)16-10(11)12/h7,10H,2,4-5H2,1,3H3.
What are the key properties of 1-O-(difluoromethyl) 3-O-ethyl 2-(2-methylprop-2-enyl)propanedioate?
1-O-(difluoromethyl) 3-O-ethyl 2-(2-methylprop-2-enyl)propanedioate has a molecular weight of 236.21 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(difluoromethyl) 3-O-ethyl 2-(2-methylprop-2-enyl)propanedioate is sourced from PubChem (CID 54537638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).