3-oxobutan-2-yl 3-oxobutanoate

C8H12O4 — CID 122607743

IUPAC3-oxobutan-2-yl 3-oxobutanoate
SMILESCC(=O)CC(=O)OC(C)C(C)=O
InChIInChI=1S/C8H12O4/c1-5(9)4-8(11)12-7(3)6(2)10/h7H,4H2,1-3H3
InChIKeyHSCMCYVAEQLKKC-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.49
Rot. Bonds4

About 3-oxobutan-2-yl 3-oxobutanoate

3-oxobutan-2-yl 3-oxobutanoate (PubChem CID 122607743) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 3-oxobutan-2-yl 3-oxobutanoate.

Molecular Properties

Compound Name3-oxobutan-2-yl 3-oxobutanoate
PubChem CID122607743
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name3-oxobutan-2-yl 3-oxobutanoate
SMILESCC(=O)CC(=O)OC(C)C(C)=O
InChIInChI=1S/C8H12O4/c1-5(9)4-8(11)12-7(3)6(2)10/h7H,4H2,1-3H3
InChIKeyHSCMCYVAEQLKKC-UHFFFAOYSA-N
XLogP0.49
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-oxobutan-2-yl 3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-oxobutan-2-yl 3-oxobutanoate?
The IUPAC name of 3-oxobutan-2-yl 3-oxobutanoate (CID 122607743) is 3-oxobutan-2-yl 3-oxobutanoate.
What is the SMILES notation for 3-oxobutan-2-yl 3-oxobutanoate?
The canonical SMILES for 3-oxobutan-2-yl 3-oxobutanoate is CC(=O)CC(=O)OC(C)C(C)=O.
What is the InChIKey of 3-oxobutan-2-yl 3-oxobutanoate?
The InChIKey is HSCMCYVAEQLKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-5(9)4-8(11)12-7(3)6(2)10/h7H,4H2,1-3H3.
What are the key properties of 3-oxobutan-2-yl 3-oxobutanoate?
3-oxobutan-2-yl 3-oxobutanoate has a molecular weight of 172.18 g/mol, XLogP of 0.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobutan-2-yl 3-oxobutanoate is sourced from PubChem (CID 122607743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).