dibutanoyl butanedioate

C12H18O6 — CID 88643975

IUPACdibutanoyl butanedioate
SMILESCCCC(=O)OC(=O)CCC(=O)OC(=O)CCC
InChIInChI=1S/C12H18O6/c1-3-5-9(13)17-11(15)7-8-12(16)18-10(14)6-4-2/h3-8H2,1-2H3
InChIKeyMUCNTAVFPPKCOH-UHFFFAOYSA-N
MW258.27 g/mol
LogP1.51
Rot. Bonds7

About dibutanoyl butanedioate

dibutanoyl butanedioate (PubChem CID 88643975) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is dibutanoyl butanedioate.

Molecular Properties

Compound Namedibutanoyl butanedioate
PubChem CID88643975
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Namedibutanoyl butanedioate
SMILESCCCC(=O)OC(=O)CCC(=O)OC(=O)CCC
InChIInChI=1S/C12H18O6/c1-3-5-9(13)17-11(15)7-8-12(16)18-10(14)6-4-2/h3-8H2,1-2H3
InChIKeyMUCNTAVFPPKCOH-UHFFFAOYSA-N
XLogP1.51
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 dibutanoyl butanedioate?
The IUPAC name of dibutanoyl butanedioate (CID 88643975) is dibutanoyl butanedioate.
What is the SMILES notation for dibutanoyl butanedioate?
The canonical SMILES for dibutanoyl butanedioate is CCCC(=O)OC(=O)CCC(=O)OC(=O)CCC.
What is the InChIKey of dibutanoyl butanedioate?
The InChIKey is MUCNTAVFPPKCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-3-5-9(13)17-11(15)7-8-12(16)18-10(14)6-4-2/h3-8H2,1-2H3.
What are the key properties of dibutanoyl butanedioate?
dibutanoyl butanedioate has a molecular weight of 258.27 g/mol, XLogP of 1.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibutanoyl butanedioate is sourced from PubChem (CID 88643975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).