(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate

C19H31F3O6 — CID 123515196

IUPAC(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC1CCOC1=O
InChIInChI=1S/C10H16O4.C9H15F3O2/c1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;1-5-8(3,4)7(13)14-6(2)9(10,11)12/h7H,4-6H2,1-3H3;6H,5H2,1-4H3
InChIKeyBYEMEOYXINTTJW-UHFFFAOYSA-N
MW412.45 g/mol
LogP4.20
Rot. Bonds6

About (2-oxooxolan-3-yl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate

(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate (PubChem CID 123515196) has the molecular formula C19H31F3O6 and a molecular weight of 412.45 g/mol. Its IUPAC name is (2-oxooxolan-3-yl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
PubChem CID123515196
Molecular FormulaC19H31F3O6
Molecular Weight412.45 g/mol
Exact Mass412.21
IUPAC Name(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC1CCOC1=O
InChIInChI=1S/C10H16O4.C9H15F3O2/c1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;1-5-8(3,4)7(13)14-6(2)9(10,11)12/h7H,4-6H2,1-3H3;6H,5H2,1-4H3
InChIKeyBYEMEOYXINTTJW-UHFFFAOYSA-N
XLogP4.20
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (2-oxooxolan-3-yl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate 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 (2-oxooxolan-3-yl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?
The IUPAC name of (2-oxooxolan-3-yl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate (CID 123515196) is (2-oxooxolan-3-yl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate.
What is the SMILES notation for (2-oxooxolan-3-yl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?
The canonical SMILES for (2-oxooxolan-3-yl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC1CCOC1=O.
What is the InChIKey of (2-oxooxolan-3-yl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?
The InChIKey is BYEMEOYXINTTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4.C9H15F3O2/c1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;1-5-8(3,4)7(13)14-6(2)9(10,11)12/h7H,4-6H2,1-3H3;6H,5H2,1-4H3.
What are the key properties of (2-oxooxolan-3-yl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?
(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate has a molecular weight of 412.45 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxooxolan-3-yl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 123515196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).