3-oxo-2-(2-propan-2-yloxyethyl)butanoic acid

C9H16O4 — CID 57132762

IUPAC3-oxo-2-(2-propan-2-yloxyethyl)butanoic acid
SMILESCC(=O)C(CCOC(C)C)C(=O)O
InChIInChI=1S/C9H16O4/c1-6(2)13-5-4-8(7(3)10)9(11)12/h6,8H,4-5H2,1-3H3,(H,11,12)
InChIKeyVDFMDHNYHQJJQT-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.09
Rot. Bonds6

About 3-oxo-2-(2-propan-2-yloxyethyl)butanoic acid

3-oxo-2-(2-propan-2-yloxyethyl)butanoic acid (PubChem CID 57132762) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 3-oxo-2-(2-propan-2-yloxyethyl)butanoic acid.

Molecular Properties

Compound Name3-oxo-2-(2-propan-2-yloxyethyl)butanoic acid
PubChem CID57132762
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name3-oxo-2-(2-propan-2-yloxyethyl)butanoic acid
SMILESCC(=O)C(CCOC(C)C)C(=O)O
InChIInChI=1S/C9H16O4/c1-6(2)13-5-4-8(7(3)10)9(11)12/h6,8H,4-5H2,1-3H3,(H,11,12)
InChIKeyVDFMDHNYHQJJQT-UHFFFAOYSA-N
XLogP1.09
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 ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethyl-2-(2-propan-2-yloxyethyl)butanoic acid
CID 83138589
2-(2-ethenoxyethyl)-3-oxobutanoic acid
CID 59550015
3-(2-chloroethyl)-5-propan-2-yloxypentan-2-one
CID 103344126
2-[2-(2-hydroxy-4-oxopentanoyl)oxyethyl]-3-oxobutanoic acid
CID 91472581
2-(methylamino)-4-propan-2-yloxybutanamide
CID 63041361
3-methoxy-2-(2-propan-2-yloxyethoxy)propanoic acid
CID 103223987
ethyl (2R)-2-methyl-4-propan-2-yloxybutanoate
CID 134571182
2-(2-propan-2-yloxyethylsulfinyl)propanoic acid
CID 61482943
methyl (2R)-2-amino-4-propan-2-yloxybutanoate
CID 94979694
methyl (2S)-2-amino-4-propan-2-yloxybutanoate
CID 94979693
2-acetyl-6-hydroxyhexanoic acid
CID 59350415
2-acetyl-5,5-dimethylhexanoic acid
CID 57063936

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-(2-propan-2-yloxyethyl)butanoic acid?
The IUPAC name of 3-oxo-2-(2-propan-2-yloxyethyl)butanoic acid (CID 57132762) is 3-oxo-2-(2-propan-2-yloxyethyl)butanoic acid.
What is the SMILES notation for 3-oxo-2-(2-propan-2-yloxyethyl)butanoic acid?
The canonical SMILES for 3-oxo-2-(2-propan-2-yloxyethyl)butanoic acid is CC(=O)C(CCOC(C)C)C(=O)O.
What is the InChIKey of 3-oxo-2-(2-propan-2-yloxyethyl)butanoic acid?
The InChIKey is VDFMDHNYHQJJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-6(2)13-5-4-8(7(3)10)9(11)12/h6,8H,4-5H2,1-3H3,(H,11,12).
What are the key properties of 3-oxo-2-(2-propan-2-yloxyethyl)butanoic acid?
3-oxo-2-(2-propan-2-yloxyethyl)butanoic acid has a molecular weight of 188.22 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-(2-propan-2-yloxyethyl)butanoic acid is sourced from PubChem (CID 57132762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).