2,3-diacetylbutanedioic acid;dihydrochloride

C8H12Cl2O6 — CID 88511729

IUPAC2,3-diacetylbutanedioic acid;dihydrochloride
SMILESCC(=O)C(C(=O)O)C(C(C)=O)C(=O)O.Cl.Cl
InChIInChI=1S/C8H10O6.2ClH/c1-3(9)5(7(11)12)6(4(2)10)8(13)14;;/h5-6H,1-2H3,(H,11,12)(H,13,14);2*1H
InChIKeyVLBYLQQYFQEHRE-UHFFFAOYSA-N
MW275.08 g/mol
LogP0.41
Rot. Bonds5

About 2,3-diacetylbutanedioic acid;dihydrochloride

2,3-diacetylbutanedioic acid;dihydrochloride (PubChem CID 88511729) has the molecular formula C8H12Cl2O6 and a molecular weight of 275.08 g/mol. Its IUPAC name is 2,3-diacetylbutanedioic acid;dihydrochloride.

Molecular Properties

Compound Name2,3-diacetylbutanedioic acid;dihydrochloride
PubChem CID88511729
Molecular FormulaC8H12Cl2O6
Molecular Weight275.08 g/mol
Exact Mass274.00
IUPAC Name2,3-diacetylbutanedioic acid;dihydrochloride
SMILESCC(=O)C(C(=O)O)C(C(C)=O)C(=O)O.Cl.Cl
InChIInChI=1S/C8H10O6.2ClH/c1-3(9)5(7(11)12)6(4(2)10)8(13)14;;/h5-6H,1-2H3,(H,11,12)(H,13,14);2*1H
InChIKeyVLBYLQQYFQEHRE-UHFFFAOYSA-N
XLogP0.41
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.08
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 87112640
acetic acid;(2S)-2-aminopropanoic acid
CID 87950802
acetic acid;hydrate;hydrobromide
CID 88815533
acetic acid;iron;trihydrochloride
CID 174956683
acetic acid;copper;hydrochloride
CID 173275063
acetic acid;λ2-stannane;dihydrochloride
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2,3-dimethyl-4-oxopentanoic acid
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CID 175391326

Frequently Asked Questions

What is the IUPAC name of 2,3-diacetylbutanedioic acid;dihydrochloride?
The IUPAC name of 2,3-diacetylbutanedioic acid;dihydrochloride (CID 88511729) is 2,3-diacetylbutanedioic acid;dihydrochloride.
What is the SMILES notation for 2,3-diacetylbutanedioic acid;dihydrochloride?
The canonical SMILES for 2,3-diacetylbutanedioic acid;dihydrochloride is CC(=O)C(C(=O)O)C(C(C)=O)C(=O)O.Cl.Cl.
What is the InChIKey of 2,3-diacetylbutanedioic acid;dihydrochloride?
The InChIKey is VLBYLQQYFQEHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O6.2ClH/c1-3(9)5(7(11)12)6(4(2)10)8(13)14;;/h5-6H,1-2H3,(H,11,12)(H,13,14);2*1H.
What are the key properties of 2,3-diacetylbutanedioic acid;dihydrochloride?
2,3-diacetylbutanedioic acid;dihydrochloride has a molecular weight of 275.08 g/mol, XLogP of 0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diacetylbutanedioic acid;dihydrochloride is sourced from PubChem (CID 88511729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).