4-oxo-3-propan-2-yloxybutanoic acid

C7H12O4 — CID 177019127

IUPAC4-oxo-3-propan-2-yloxybutanoic acid
SMILESCC(C)OC(C=O)CC(=O)O
InChIInChI=1S/C7H12O4/c1-5(2)11-6(4-8)3-7(9)10/h4-6H,3H2,1-2H3,(H,9,10)
InChIKeyXVQHBVYSDDUVFY-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.45
Rot. Bonds5

About 4-oxo-3-propan-2-yloxybutanoic acid

4-oxo-3-propan-2-yloxybutanoic acid (PubChem CID 177019127) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 4-oxo-3-propan-2-yloxybutanoic acid.

Molecular Properties

Compound Name4-oxo-3-propan-2-yloxybutanoic acid
PubChem CID177019127
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name4-oxo-3-propan-2-yloxybutanoic acid
SMILESCC(C)OC(C=O)CC(=O)O
InChIInChI=1S/C7H12O4/c1-5(2)11-6(4-8)3-7(9)10/h4-6H,3H2,1-2H3,(H,9,10)
InChIKeyXVQHBVYSDDUVFY-UHFFFAOYSA-N
XLogP0.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-(1-carboxy-3-oxopropan-2-yl)oxy-4-oxobutanoic acid
CID 54490256
3,3-di(propan-2-yloxy)propanoic acid
CID 87167020
3-(2-methoxypropan-2-yloxy)-4-oxobutanoic acid
CID 144807783
(3S,4S)-3-amino-4-propan-2-yloxypentanoic acid
CID 72548057
argon;3-methylbutanoic acid
CID 158006921
carbonic acid;2-propan-2-yloxypropane
CID 158018053
3-methylbutanoic acid
CID 20849036
3-acetyloxypent-4-enoic acid
CID 72978320
CID 87948469
CID 87948469
(E)-4-methylhex-2-enedioic acid
CID 102597366
(3S)-3-methoxybutanoic acid
CID 51374275
3-methyl-6-oxohexanoic acid
CID 73196600

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-propan-2-yloxybutanoic acid?
The IUPAC name of 4-oxo-3-propan-2-yloxybutanoic acid (CID 177019127) is 4-oxo-3-propan-2-yloxybutanoic acid.
What is the SMILES notation for 4-oxo-3-propan-2-yloxybutanoic acid?
The canonical SMILES for 4-oxo-3-propan-2-yloxybutanoic acid is CC(C)OC(C=O)CC(=O)O.
What is the InChIKey of 4-oxo-3-propan-2-yloxybutanoic acid?
The InChIKey is XVQHBVYSDDUVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-5(2)11-6(4-8)3-7(9)10/h4-6H,3H2,1-2H3,(H,9,10).
What are the key properties of 4-oxo-3-propan-2-yloxybutanoic acid?
4-oxo-3-propan-2-yloxybutanoic acid has a molecular weight of 160.17 g/mol, XLogP of 0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-propan-2-yloxybutanoic acid is sourced from PubChem (CID 177019127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).