2-propoxyethyl 3-oxobutanoate

C9H16O4 — CID 12529182

IUPAC2-propoxyethyl 3-oxobutanoate
SMILESCCCOCCOC(=O)CC(C)=O
InChIInChI=1S/C9H16O4/c1-3-4-12-5-6-13-9(11)7-8(2)10/h3-7H2,1-2H3
InChIKeyBBBJXPCSKOPGLI-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.94
Rot. Bonds7

About 2-propoxyethyl 3-oxobutanoate

2-propoxyethyl 3-oxobutanoate (PubChem CID 12529182) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 2-propoxyethyl 3-oxobutanoate.

Molecular Properties

Compound Name2-propoxyethyl 3-oxobutanoate
PubChem CID12529182
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name2-propoxyethyl 3-oxobutanoate
SMILESCCCOCCOC(=O)CC(C)=O
InChIInChI=1S/C9H16O4/c1-3-4-12-5-6-13-9(11)7-8(2)10/h3-7H2,1-2H3
InChIKeyBBBJXPCSKOPGLI-UHFFFAOYSA-N
XLogP0.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl Acetoacetate
CID 8868
Butyl acetoacetate
CID 11576
Propylene glycol dibutyrate
CID 170948
Butanoic acid, 1,2-ethanediyl ester
CID 135966
Amyl Acetoacetate
CID 138786
Ethylene glycol diacetoacetate
CID 79566
Propyl acetoacetate
CID 74507
Butane-1,4-diyl diacetoacetate
CID 83049
2-Methoxyethyl acetoacetate
CID 89734
sec-Butyl acetoacetate
CID 139498
2-[2-(2-Butanoyloxyethoxy)ethoxy]ethyl butanoate
CID 224762
2-[2-(Butyryloxy)ethoxy]ethyl butyrate
CID 14574537

Frequently Asked Questions

What is the IUPAC name of 2-propoxyethyl 3-oxobutanoate?
The IUPAC name of 2-propoxyethyl 3-oxobutanoate (CID 12529182) is 2-propoxyethyl 3-oxobutanoate.
What is the SMILES notation for 2-propoxyethyl 3-oxobutanoate?
The canonical SMILES for 2-propoxyethyl 3-oxobutanoate is CCCOCCOC(=O)CC(C)=O.
What is the InChIKey of 2-propoxyethyl 3-oxobutanoate?
The InChIKey is BBBJXPCSKOPGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-3-4-12-5-6-13-9(11)7-8(2)10/h3-7H2,1-2H3.
What are the key properties of 2-propoxyethyl 3-oxobutanoate?
2-propoxyethyl 3-oxobutanoate has a molecular weight of 188.22 g/mol, XLogP of 0.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxyethyl 3-oxobutanoate is sourced from PubChem (CID 12529182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).