3-oxobutanoyl 3-oxobutanoate

C8H10O5 — CID 18751461

IUPAC3-oxobutanoyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OC(=O)CC(C)=O
InChIInChI=1S/C8H10O5/c1-5(9)3-7(11)13-8(12)4-6(2)10/h3-4H2,1-2H3
InChIKeyXNOXXVVRXPFQCZ-UHFFFAOYSA-N
MW186.16 g/mol
LogP0.01
Rot. Bonds4

About 3-oxobutanoyl 3-oxobutanoate

3-oxobutanoyl 3-oxobutanoate (PubChem CID 18751461) has the molecular formula C8H10O5 and a molecular weight of 186.16 g/mol. Its IUPAC name is 3-oxobutanoyl 3-oxobutanoate.

Molecular Properties

Compound Name3-oxobutanoyl 3-oxobutanoate
PubChem CID18751461
Molecular FormulaC8H10O5
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Name3-oxobutanoyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OC(=O)CC(C)=O
InChIInChI=1S/C8H10O5/c1-5(9)3-7(11)13-8(12)4-6(2)10/h3-4H2,1-2H3
InChIKeyXNOXXVVRXPFQCZ-UHFFFAOYSA-N
XLogP0.01
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-oxobutanoyl 3-oxobutanoate?
The IUPAC name of 3-oxobutanoyl 3-oxobutanoate (CID 18751461) is 3-oxobutanoyl 3-oxobutanoate.
What is the SMILES notation for 3-oxobutanoyl 3-oxobutanoate?
The canonical SMILES for 3-oxobutanoyl 3-oxobutanoate is CC(=O)CC(=O)OC(=O)CC(C)=O.
What is the InChIKey of 3-oxobutanoyl 3-oxobutanoate?
The InChIKey is XNOXXVVRXPFQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O5/c1-5(9)3-7(11)13-8(12)4-6(2)10/h3-4H2,1-2H3.
What are the key properties of 3-oxobutanoyl 3-oxobutanoate?
3-oxobutanoyl 3-oxobutanoate has a molecular weight of 186.16 g/mol, XLogP of 0.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobutanoyl 3-oxobutanoate is sourced from PubChem (CID 18751461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).