4-(2-methylbutoxy)-4-oxobutanoic acid

C9H16O4 — CID 59551647

IUPAC4-(2-methylbutoxy)-4-oxobutanoic acid
SMILESCCC(C)COC(=O)CCC(=O)O
InChIInChI=1S/C9H16O4/c1-3-7(2)6-13-9(12)5-4-8(10)11/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyRYYRUWZFQUYFNK-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.44
Rot. Bonds6

About 4-(2-methylbutoxy)-4-oxobutanoic acid

4-(2-methylbutoxy)-4-oxobutanoic acid (PubChem CID 59551647) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 4-(2-methylbutoxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-methylbutoxy)-4-oxobutanoic acid
PubChem CID59551647
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name4-(2-methylbutoxy)-4-oxobutanoic acid
SMILESCCC(C)COC(=O)CCC(=O)O
InChIInChI=1S/C9H16O4/c1-3-7(2)6-13-9(12)5-4-8(10)11/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyRYYRUWZFQUYFNK-UHFFFAOYSA-N
XLogP1.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

1-O-ethyl 4-O-(2-methylbutyl) butanedioate
CID 523525
5-(2,6-dimethyloctoxy)-5-oxopentanoic acid
CID 166045696
2-methylbutyl 4-oxo-4-phenylbutanoate
CID 162412375
4-[(2S)-2-(3-carboxypropanoyloxy)propoxy]-4-oxobutanoic acid
CID 118873147
2-methylbutyl 5-chloro-5-oxopentanoate
CID 91714537
sodium;4-(2,3-dimethylbutoxy)-4-oxobutanoic acid;hydride
CID 174966699
3-(2-methylbutoxy)-3-oxopropane-1-sulfinate
CID 91307633
bis(3-hydroxy-2-methylpropyl) butanedioate
CID 58942758
4-(2-hydroxypentoxy)-4-oxobutanoic acid
CID 89428794
10-O-(2-methylbutyl) 1-O-tridecyl decanedioate
CID 91729215
1-O-hexyl 7-O-(2-methylbutyl) heptanedioate
CID 91718165
7-O-(2-methylbutyl) 1-O-pentadecyl heptanedioate
CID 91718393

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutoxy)-4-oxobutanoic acid?
The IUPAC name of 4-(2-methylbutoxy)-4-oxobutanoic acid (CID 59551647) is 4-(2-methylbutoxy)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-methylbutoxy)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-methylbutoxy)-4-oxobutanoic acid is CCC(C)COC(=O)CCC(=O)O.
What is the InChIKey of 4-(2-methylbutoxy)-4-oxobutanoic acid?
The InChIKey is RYYRUWZFQUYFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-3-7(2)6-13-9(12)5-4-8(10)11/h7H,3-6H2,1-2H3,(H,10,11).
What are the key properties of 4-(2-methylbutoxy)-4-oxobutanoic acid?
4-(2-methylbutoxy)-4-oxobutanoic acid has a molecular weight of 188.22 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutoxy)-4-oxobutanoic acid is sourced from PubChem (CID 59551647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).