(3,3-difluoro-2-methyl-4-oxo-4-propoxybutan-2-yl) 2,2-dimethylbutanoate

C14H24F2O4 — CID 118257805

IUPAC(3,3-difluoro-2-methyl-4-oxo-4-propoxybutan-2-yl) 2,2-dimethylbutanoate
SMILESCCCOC(=O)C(F)(F)C(C)(C)OC(=O)C(C)(C)CC
InChIInChI=1S/C14H24F2O4/c1-7-9-19-11(18)14(15,16)13(5,6)20-10(17)12(3,4)8-2/h7-9H2,1-6H3
InChIKeyVIVQSPPCWPFBAE-UHFFFAOYSA-N
MW294.34 g/mol
LogP3.33
Rot. Bonds7

About (3,3-difluoro-2-methyl-4-oxo-4-propoxybutan-2-yl) 2,2-dimethylbutanoate

(3,3-difluoro-2-methyl-4-oxo-4-propoxybutan-2-yl) 2,2-dimethylbutanoate (PubChem CID 118257805) has the molecular formula C14H24F2O4 and a molecular weight of 294.34 g/mol. Its IUPAC name is (3,3-difluoro-2-methyl-4-oxo-4-propoxybutan-2-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(3,3-difluoro-2-methyl-4-oxo-4-propoxybutan-2-yl) 2,2-dimethylbutanoate
PubChem CID118257805
Molecular FormulaC14H24F2O4
Molecular Weight294.34 g/mol
Exact Mass294.16
IUPAC Name(3,3-difluoro-2-methyl-4-oxo-4-propoxybutan-2-yl) 2,2-dimethylbutanoate
SMILESCCCOC(=O)C(F)(F)C(C)(C)OC(=O)C(C)(C)CC
InChIInChI=1S/C14H24F2O4/c1-7-9-19-11(18)14(15,16)13(5,6)20-10(17)12(3,4)8-2/h7-9H2,1-6H3
InChIKeyVIVQSPPCWPFBAE-UHFFFAOYSA-N
XLogP3.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl 2,2-dimethylbutanoate
CID 87414406
[4,4,4-trifluoro-2-methyl-3,3-bis(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate
CID 59310486
propyl 2,2-difluorobutanoate
CID 88537819
propyl 3-bromo-3,3-dichloro-2,2-difluoropropanoate
CID 141447720
(3,3,6,6-tetrafluoro-2-methylhexan-2-yl) 2,2-dimethylbutanoate
CID 118912389
[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoro-3-oxopropyl] cyclohexanecarboxylate
CID 129190167
pentyl 2,2-dimethylbutanoate
CID 59940538
propyl (2S)-2-amino-2-methylbutanoate
CID 92977098
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
propyl 2,2-dimethylbutanoate;tetrafluoromethane;1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctane
CID 91096390
tridecyl 2,2-dimethylbutanoate
CID 59651442
[4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxy-2-methylpentan-2-yl] 2,2-dimethylbutanoate
CID 58881393

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoro-2-methyl-4-oxo-4-propoxybutan-2-yl) 2,2-dimethylbutanoate?
The IUPAC name of (3,3-difluoro-2-methyl-4-oxo-4-propoxybutan-2-yl) 2,2-dimethylbutanoate (CID 118257805) is (3,3-difluoro-2-methyl-4-oxo-4-propoxybutan-2-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (3,3-difluoro-2-methyl-4-oxo-4-propoxybutan-2-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (3,3-difluoro-2-methyl-4-oxo-4-propoxybutan-2-yl) 2,2-dimethylbutanoate is CCCOC(=O)C(F)(F)C(C)(C)OC(=O)C(C)(C)CC.
What is the InChIKey of (3,3-difluoro-2-methyl-4-oxo-4-propoxybutan-2-yl) 2,2-dimethylbutanoate?
The InChIKey is VIVQSPPCWPFBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F2O4/c1-7-9-19-11(18)14(15,16)13(5,6)20-10(17)12(3,4)8-2/h7-9H2,1-6H3.
What are the key properties of (3,3-difluoro-2-methyl-4-oxo-4-propoxybutan-2-yl) 2,2-dimethylbutanoate?
(3,3-difluoro-2-methyl-4-oxo-4-propoxybutan-2-yl) 2,2-dimethylbutanoate has a molecular weight of 294.34 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoro-2-methyl-4-oxo-4-propoxybutan-2-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 118257805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).