[1-(3,3-dimethylbutan-2-yloxy)-1-oxopropan-2-yl] 2-methylpropanoate

C13H24O4 — CID 157440334

IUPAC[1-(3,3-dimethylbutan-2-yloxy)-1-oxopropan-2-yl] 2-methylpropanoate
SMILESCC(C)C(=O)OC(C)C(=O)OC(C)C(C)(C)C
InChIInChI=1S/C13H24O4/c1-8(2)11(14)16-9(3)12(15)17-10(4)13(5,6)7/h8-10H,1-7H3
InChIKeyNSECOMYMFNMLJA-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.55
Rot. Bonds4

About [1-(3,3-dimethylbutan-2-yloxy)-1-oxopropan-2-yl] 2-methylpropanoate

[1-(3,3-dimethylbutan-2-yloxy)-1-oxopropan-2-yl] 2-methylpropanoate (PubChem CID 157440334) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is [1-(3,3-dimethylbutan-2-yloxy)-1-oxopropan-2-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[1-(3,3-dimethylbutan-2-yloxy)-1-oxopropan-2-yl] 2-methylpropanoate
PubChem CID157440334
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name[1-(3,3-dimethylbutan-2-yloxy)-1-oxopropan-2-yl] 2-methylpropanoate
SMILESCC(C)C(=O)OC(C)C(=O)OC(C)C(C)(C)C
InChIInChI=1S/C13H24O4/c1-8(2)11(14)16-9(3)12(15)17-10(4)13(5,6)7/h8-10H,1-7H3
InChIKeyNSECOMYMFNMLJA-UHFFFAOYSA-N
XLogP2.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4,4-dimethyl-3-oxopentan-2-yl)oxy-1-oxopropan-2-yl] 2-methylpropanoate
CID 126705693
3,3-dimethylbutan-2-yloxycarbonyl acetate
CID 12601439
[(2S)-3,3,4,4,4-pentafluorobutan-2-yl] 2-methylpropanoate
CID 153060888
[(2S)-1-oxo-1-prop-2-enoxypropan-2-yl] 2-methylpropanoate
CID 153317793
[(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate
CID 58669031
[(2R)-1-(2,2-dimethylpropanoyloxy)-1-oxopropan-2-yl] 2,2-dimethylpropanoate
CID 59581101
[(2R,3R,4S,5R)-2,4,5-trihydroxy-6,6-dimethylheptan-3-yl] 2-methylpropanoate
CID 88926790
[(2R)-3,3-dimethylbutan-2-yl] 4-hydroxy-3,3-bis(hydroxymethyl)butanoate
CID 161294071
bis(3,3-dimethylbutan-2-yl) pentanedioate
CID 87993219
[1-(3-methylbutan-2-yloxy)-1-oxopropan-2-yl] 2-hydroxypropanoate
CID 171574306
5-amino-4-hydroxy-2,4,5-trimethylhexan-3-one
CID 135136590
2-methylpropan-2-amine;2-[2-(2-methylsulfonyloxypropanoyloxy)propanoyloxy]propanoic acid
CID 155896468

Frequently Asked Questions

What is the IUPAC name of [1-(3,3-dimethylbutan-2-yloxy)-1-oxopropan-2-yl] 2-methylpropanoate?
The IUPAC name of [1-(3,3-dimethylbutan-2-yloxy)-1-oxopropan-2-yl] 2-methylpropanoate (CID 157440334) is [1-(3,3-dimethylbutan-2-yloxy)-1-oxopropan-2-yl] 2-methylpropanoate.
What is the SMILES notation for [1-(3,3-dimethylbutan-2-yloxy)-1-oxopropan-2-yl] 2-methylpropanoate?
The canonical SMILES for [1-(3,3-dimethylbutan-2-yloxy)-1-oxopropan-2-yl] 2-methylpropanoate is CC(C)C(=O)OC(C)C(=O)OC(C)C(C)(C)C.
What is the InChIKey of [1-(3,3-dimethylbutan-2-yloxy)-1-oxopropan-2-yl] 2-methylpropanoate?
The InChIKey is NSECOMYMFNMLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-8(2)11(14)16-9(3)12(15)17-10(4)13(5,6)7/h8-10H,1-7H3.
What are the key properties of [1-(3,3-dimethylbutan-2-yloxy)-1-oxopropan-2-yl] 2-methylpropanoate?
[1-(3,3-dimethylbutan-2-yloxy)-1-oxopropan-2-yl] 2-methylpropanoate has a molecular weight of 244.33 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,3-dimethylbutan-2-yloxy)-1-oxopropan-2-yl] 2-methylpropanoate is sourced from PubChem (CID 157440334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).