dimethyl 2-(2-methylprop-2-enyl)-2-(trifluoromethyl)propanedioate

C10H13F3O4 — CID 135042474

IUPACdimethyl 2-(2-methylprop-2-enyl)-2-(trifluoromethyl)propanedioate
SMILESC=C(C)CC(C(=O)OC)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C10H13F3O4/c1-6(2)5-9(7(14)16-3,8(15)17-4)10(11,12)13/h1,5H2,2-4H3
InChIKeyPYTRHIVNIGZSHM-UHFFFAOYSA-N
MW254.20 g/mol
LogP1.85
Rot. Bonds4

About dimethyl 2-(2-methylprop-2-enyl)-2-(trifluoromethyl)propanedioate

dimethyl 2-(2-methylprop-2-enyl)-2-(trifluoromethyl)propanedioate (PubChem CID 135042474) has the molecular formula C10H13F3O4 and a molecular weight of 254.20 g/mol. Its IUPAC name is dimethyl 2-(2-methylprop-2-enyl)-2-(trifluoromethyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-methylprop-2-enyl)-2-(trifluoromethyl)propanedioate
PubChem CID135042474
Molecular FormulaC10H13F3O4
Molecular Weight254.20 g/mol
Exact Mass254.08
IUPAC Namedimethyl 2-(2-methylprop-2-enyl)-2-(trifluoromethyl)propanedioate
SMILESC=C(C)CC(C(=O)OC)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C10H13F3O4/c1-6(2)5-9(7(14)16-3,8(15)17-4)10(11,12)13/h1,5H2,2-4H3
InChIKeyPYTRHIVNIGZSHM-UHFFFAOYSA-N
XLogP1.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 51.85
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 dimethyl 2-(2-methylprop-2-enyl)-2-(trifluoromethyl)propanedioate?
The IUPAC name of dimethyl 2-(2-methylprop-2-enyl)-2-(trifluoromethyl)propanedioate (CID 135042474) is dimethyl 2-(2-methylprop-2-enyl)-2-(trifluoromethyl)propanedioate.
What is the SMILES notation for dimethyl 2-(2-methylprop-2-enyl)-2-(trifluoromethyl)propanedioate?
The canonical SMILES for dimethyl 2-(2-methylprop-2-enyl)-2-(trifluoromethyl)propanedioate is C=C(C)CC(C(=O)OC)(C(=O)OC)C(F)(F)F.
What is the InChIKey of dimethyl 2-(2-methylprop-2-enyl)-2-(trifluoromethyl)propanedioate?
The InChIKey is PYTRHIVNIGZSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O4/c1-6(2)5-9(7(14)16-3,8(15)17-4)10(11,12)13/h1,5H2,2-4H3.
What are the key properties of dimethyl 2-(2-methylprop-2-enyl)-2-(trifluoromethyl)propanedioate?
dimethyl 2-(2-methylprop-2-enyl)-2-(trifluoromethyl)propanedioate has a molecular weight of 254.20 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-methylprop-2-enyl)-2-(trifluoromethyl)propanedioate is sourced from PubChem (CID 135042474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).