bis(2,3-dioxobutyl) 2,3-dihydroxybutanedioate

C12H14O10 — CID 175242447

IUPACbis(2,3-dioxobutyl) 2,3-dihydroxybutanedioate
SMILESCC(=O)C(=O)COC(=O)C(O)C(O)C(=O)OCC(=O)C(C)=O
InChIInChI=1S/C12H14O10/c1-5(13)7(15)3-21-11(19)9(17)10(18)12(20)22-4-8(16)6(2)14/h9-10,17-18H,3-4H2,1-2H3
InChIKeySWVXHTOKGFPOBX-UHFFFAOYSA-N
MW318.23 g/mol
LogP-2.89
Rot. Bonds9

About bis(2,3-dioxobutyl) 2,3-dihydroxybutanedioate

bis(2,3-dioxobutyl) 2,3-dihydroxybutanedioate (PubChem CID 175242447) has the molecular formula C12H14O10 and a molecular weight of 318.23 g/mol. Its IUPAC name is bis(2,3-dioxobutyl) 2,3-dihydroxybutanedioate.

Molecular Properties

Compound Namebis(2,3-dioxobutyl) 2,3-dihydroxybutanedioate
PubChem CID175242447
Molecular FormulaC12H14O10
Molecular Weight318.23 g/mol
Exact Mass318.06
IUPAC Namebis(2,3-dioxobutyl) 2,3-dihydroxybutanedioate
SMILESCC(=O)C(=O)COC(=O)C(O)C(O)C(=O)OCC(=O)C(C)=O
InChIInChI=1S/C12H14O10/c1-5(13)7(15)3-21-11(19)9(17)10(18)12(20)22-4-8(16)6(2)14/h9-10,17-18H,3-4H2,1-2H3
InChIKeySWVXHTOKGFPOBX-UHFFFAOYSA-N
XLogP-2.89
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 5-2.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(4-acetyloxy-2,3-dioxobutyl) acetate
CID 10679601
acetamide;1-ethoxyethanol
CID 175470032
4-acetyloxy-2,3-dihydroxy-4-oxobutanoic acid;hydrate
CID 174347069
1-O-[3-[(2R,3R)-4-[3-[(2R,3R)-2,3-dihydroxy-4-(3-methoxypropoxy)-4-oxobutanoyl]oxypropoxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropyl] 4-O-(3-methoxypropyl) (2R,3R)-2,3-dihydroxybutanedioate
CID 101011423
bis[2-(dimethylamino)ethyl] 2,3-dihydroxybutanedioate
CID 174588921
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,3-dioxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylbutanoate
CID 170008807
ethyl acetate;propan-2-ol;hydrate
CID 22041847
ethyl acetate;octacontahydrate
CID 173010859
ethyl acetate;heptahydrate
CID 173010679
ethyl acetate;pentahydrate
CID 173286699
ethyl acetate;octacontahydrate
CID 173077486
ethyl acetate;pentacontahydrate
CID 173010597

Frequently Asked Questions

What is the IUPAC name of bis(2,3-dioxobutyl) 2,3-dihydroxybutanedioate?
The IUPAC name of bis(2,3-dioxobutyl) 2,3-dihydroxybutanedioate (CID 175242447) is bis(2,3-dioxobutyl) 2,3-dihydroxybutanedioate.
What is the SMILES notation for bis(2,3-dioxobutyl) 2,3-dihydroxybutanedioate?
The canonical SMILES for bis(2,3-dioxobutyl) 2,3-dihydroxybutanedioate is CC(=O)C(=O)COC(=O)C(O)C(O)C(=O)OCC(=O)C(C)=O.
What is the InChIKey of bis(2,3-dioxobutyl) 2,3-dihydroxybutanedioate?
The InChIKey is SWVXHTOKGFPOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O10/c1-5(13)7(15)3-21-11(19)9(17)10(18)12(20)22-4-8(16)6(2)14/h9-10,17-18H,3-4H2,1-2H3.
What are the key properties of bis(2,3-dioxobutyl) 2,3-dihydroxybutanedioate?
bis(2,3-dioxobutyl) 2,3-dihydroxybutanedioate has a molecular weight of 318.23 g/mol, XLogP of -2.89, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3-dioxobutyl) 2,3-dihydroxybutanedioate is sourced from PubChem (CID 175242447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).