disodium;diacetyl 2-hydroxybutanedioate;hydride

C8H12Na2O7 — CID 175235846

IUPACdisodium;diacetyl 2-hydroxybutanedioate;hydride
SMILESCC(=O)OC(=O)CC(O)C(=O)OC(C)=O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C8H10O7.2Na.2H/c1-4(9)14-7(12)3-6(11)8(13)15-5(2)10;;;;/h6,11H,3H2,1-2H3;;;;/q;2*+1;2*-1
InChIKeyBCBFYIMBTWMJCH-UHFFFAOYSA-N
MW266.16 g/mol
LogP-6.85
Rot. Bonds3

About disodium;diacetyl 2-hydroxybutanedioate;hydride

disodium;diacetyl 2-hydroxybutanedioate;hydride (PubChem CID 175235846) has the molecular formula C8H12Na2O7 and a molecular weight of 266.16 g/mol. Its IUPAC name is disodium;diacetyl 2-hydroxybutanedioate;hydride.

Molecular Properties

Compound Namedisodium;diacetyl 2-hydroxybutanedioate;hydride
PubChem CID175235846
Molecular FormulaC8H12Na2O7
Molecular Weight266.16 g/mol
Exact Mass266.04
IUPAC Namedisodium;diacetyl 2-hydroxybutanedioate;hydride
SMILESCC(=O)OC(=O)CC(O)C(=O)OC(C)=O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C8H10O7.2Na.2H/c1-4(9)14-7(12)3-6(11)8(13)15-5(2)10;;;;/h6,11H,3H2,1-2H3;;;;/q;2*+1;2*-1
InChIKeyBCBFYIMBTWMJCH-UHFFFAOYSA-N
XLogP-6.85
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.16
LogP ≤ 5-6.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-O-acetyl 4-O-(4-acetyloxy-3-hydroxy-4-oxobutanoyl) 2-hydroxybutanedioate
CID 88731949
4-acetyloxy-3-hydroxy-4-oxobutanoic acid
CID 22352104
diacetyl (2S)-2-aminobutanedioate
CID 57235306
sodium;diacetyl butanedioate;hydride
CID 173377512
(2S)-4-acetyloxy-2-amino-4-oxobutanoic acid
CID 57315481
acetyl 2-aminoacetate
CID 13153876
(2-acetyloxy-2-oxoethyl) propanoate
CID 57195909
sodium;acetyl (2R)-2-amino-3-sulfanylpropanoate;hydride
CID 173279188
diacetyl (2S)-2-aminopentanedioate
CID 57203274
acetyl 4-[dodecyl(methyl)amino]-3-hydroxy-4-oxobutanoate
CID 139889656
acetic acid;4-[4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid
CID 174459196
bis(3-sulfanylpropanoyl) 2-hydroxybutanedioate
CID 90266289

Frequently Asked Questions

What is the IUPAC name of disodium;diacetyl 2-hydroxybutanedioate;hydride?
The IUPAC name of disodium;diacetyl 2-hydroxybutanedioate;hydride (CID 175235846) is disodium;diacetyl 2-hydroxybutanedioate;hydride.
What is the SMILES notation for disodium;diacetyl 2-hydroxybutanedioate;hydride?
The canonical SMILES for disodium;diacetyl 2-hydroxybutanedioate;hydride is CC(=O)OC(=O)CC(O)C(=O)OC(C)=O.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;diacetyl 2-hydroxybutanedioate;hydride?
The InChIKey is BCBFYIMBTWMJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O7.2Na.2H/c1-4(9)14-7(12)3-6(11)8(13)15-5(2)10;;;;/h6,11H,3H2,1-2H3;;;;/q;2*+1;2*-1.
What are the key properties of disodium;diacetyl 2-hydroxybutanedioate;hydride?
disodium;diacetyl 2-hydroxybutanedioate;hydride has a molecular weight of 266.16 g/mol, XLogP of -6.85, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;diacetyl 2-hydroxybutanedioate;hydride is sourced from PubChem (CID 175235846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).