3-butanoyloxy-2,2-dimethylpropanoic acid

C9H16O4 — CID 54315493

IUPAC3-butanoyloxy-2,2-dimethylpropanoic acid
SMILESCCCC(=O)OCC(C)(C)C(=O)O
InChIInChI=1S/C9H16O4/c1-4-5-7(10)13-6-9(2,3)8(11)12/h4-6H2,1-3H3,(H,11,12)
InChIKeyJTMLIHIIEGWEDW-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.44
Rot. Bonds5

About 3-butanoyloxy-2,2-dimethylpropanoic acid

3-butanoyloxy-2,2-dimethylpropanoic acid (PubChem CID 54315493) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 3-butanoyloxy-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-butanoyloxy-2,2-dimethylpropanoic acid
PubChem CID54315493
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name3-butanoyloxy-2,2-dimethylpropanoic acid
SMILESCCCC(=O)OCC(C)(C)C(=O)O
InChIInChI=1S/C9H16O4/c1-4-5-7(10)13-6-9(2,3)8(11)12/h4-6H2,1-3H3,(H,11,12)
InChIKeyJTMLIHIIEGWEDW-UHFFFAOYSA-N
XLogP1.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-hydroxy-2,2-dimethylpropyl) butanoate
CID 10654822
[(2S)-2,3-diamino-2-methyl-3-oxopropyl] butanoate
CID 174658783
[2,2-bis(bromomethyl)-3-butanoyloxypropyl] butanoate
CID 54115753
2-methyl-3-nonanoyloxy-2-(nonanoyloxymethyl)propanoic acid
CID 101204578
2,2-dimethyloctyl butanoate
CID 126672367
ethyl butanoate
CID 7762
ethyl (1,2-13C2)butanoate
CID 157463359
calcium;(4-amino-3-hydroxy-2,2-dimethyl-4-oxobutyl) butanoate;hydride
CID 173409723
2-butanoyloxyethyl butanoate;methane
CID 161018761
2-carboxyoxyethyl butanoate
CID 140975603
[2,2-bis(butanoyloxymethyl)-3-[2-(methylamino)acetyl]oxypropyl] butanoate
CID 135233988
(2,2-dimethyl-3-nonanoyloxypropyl) decanoate
CID 123293931

Frequently Asked Questions

What is the IUPAC name of 3-butanoyloxy-2,2-dimethylpropanoic acid?
The IUPAC name of 3-butanoyloxy-2,2-dimethylpropanoic acid (CID 54315493) is 3-butanoyloxy-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-butanoyloxy-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-butanoyloxy-2,2-dimethylpropanoic acid is CCCC(=O)OCC(C)(C)C(=O)O.
What is the InChIKey of 3-butanoyloxy-2,2-dimethylpropanoic acid?
The InChIKey is JTMLIHIIEGWEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-4-5-7(10)13-6-9(2,3)8(11)12/h4-6H2,1-3H3,(H,11,12).
What are the key properties of 3-butanoyloxy-2,2-dimethylpropanoic acid?
3-butanoyloxy-2,2-dimethylpropanoic acid has a molecular weight of 188.22 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butanoyloxy-2,2-dimethylpropanoic acid is sourced from PubChem (CID 54315493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).