tert-butyl 3-(4,4-dimethyl-3-oxopentan-2-yl)oxy-2,2-dimethylpropanoate

C16H30O4 — CID 131991132

IUPACtert-butyl 3-(4,4-dimethyl-3-oxopentan-2-yl)oxy-2,2-dimethylpropanoate
SMILESCC(OCC(C)(C)C(=O)OC(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C16H30O4/c1-11(12(17)14(2,3)4)19-10-16(8,9)13(18)20-15(5,6)7/h11H,10H2,1-9H3
InChIKeyRHPNABZRQNUQRV-UHFFFAOYSA-N
MW286.41 g/mol
LogP3.37
Rot. Bonds5

About tert-butyl 3-(4,4-dimethyl-3-oxopentan-2-yl)oxy-2,2-dimethylpropanoate

tert-butyl 3-(4,4-dimethyl-3-oxopentan-2-yl)oxy-2,2-dimethylpropanoate (PubChem CID 131991132) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is tert-butyl 3-(4,4-dimethyl-3-oxopentan-2-yl)oxy-2,2-dimethylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-(4,4-dimethyl-3-oxopentan-2-yl)oxy-2,2-dimethylpropanoate
PubChem CID131991132
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Nametert-butyl 3-(4,4-dimethyl-3-oxopentan-2-yl)oxy-2,2-dimethylpropanoate
SMILESCC(OCC(C)(C)C(=O)OC(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C16H30O4/c1-11(12(17)14(2,3)4)19-10-16(8,9)13(18)20-15(5,6)7/h11H,10H2,1-9H3
InChIKeyRHPNABZRQNUQRV-UHFFFAOYSA-N
XLogP3.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethoxy-2,2-dimethylpentan-3-one
CID 64540696
tert-butyl 2,2,4-trimethylpentanoate
CID 91303202
tert-butyl 2,2-dimethyl-3-methylsulfonyloxypropanoate
CID 121471937
tert-butyl 3-(2-chloropropanoylamino)-2,2-dimethylpropanoate
CID 146082025
tert-butyl 4-hydroxy-2,2-dimethylbutanoate
CID 150945134
(4,4-dimethyl-3-oxopentan-2-yl) 2-methoxyacetate
CID 126705697
tert-butyl 3-(5-chloropyrazin-2-yl)oxy-2,2-dimethylpropanoate
CID 86698186
3-amino-2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 151789983
tert-butyl 2-ethyl-2-(methoxymethyl)-3-methylbutanoate
CID 23297145
tert-butyl 2-(2-methylprop-2-enoxy)propanoate
CID 166848387
(2S)-2-(2-hydroxy-2,3-dimethylbutoxy)propanoic acid
CID 104930414
tert-butyl 6-hydroxy-2,2-dimethylhexanoate
CID 121332916

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4,4-dimethyl-3-oxopentan-2-yl)oxy-2,2-dimethylpropanoate?
The IUPAC name of tert-butyl 3-(4,4-dimethyl-3-oxopentan-2-yl)oxy-2,2-dimethylpropanoate (CID 131991132) is tert-butyl 3-(4,4-dimethyl-3-oxopentan-2-yl)oxy-2,2-dimethylpropanoate.
What is the SMILES notation for tert-butyl 3-(4,4-dimethyl-3-oxopentan-2-yl)oxy-2,2-dimethylpropanoate?
The canonical SMILES for tert-butyl 3-(4,4-dimethyl-3-oxopentan-2-yl)oxy-2,2-dimethylpropanoate is CC(OCC(C)(C)C(=O)OC(C)(C)C)C(=O)C(C)(C)C.
What is the InChIKey of tert-butyl 3-(4,4-dimethyl-3-oxopentan-2-yl)oxy-2,2-dimethylpropanoate?
The InChIKey is RHPNABZRQNUQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-11(12(17)14(2,3)4)19-10-16(8,9)13(18)20-15(5,6)7/h11H,10H2,1-9H3.
What are the key properties of tert-butyl 3-(4,4-dimethyl-3-oxopentan-2-yl)oxy-2,2-dimethylpropanoate?
tert-butyl 3-(4,4-dimethyl-3-oxopentan-2-yl)oxy-2,2-dimethylpropanoate has a molecular weight of 286.41 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4,4-dimethyl-3-oxopentan-2-yl)oxy-2,2-dimethylpropanoate is sourced from PubChem (CID 131991132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).