(2S,3R)-butane-1,2,3,4-tetrol;ethyl 3-oxobutanoate

C10H20O7 — CID 87566945

IUPAC(2S,3R)-butane-1,2,3,4-tetrol;ethyl 3-oxobutanoate
SMILESCCOC(=O)CC(C)=O.OC[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C6H10O3.C4H10O4/c1-3-9-6(8)4-5(2)7;5-1-3(7)4(8)2-6/h3-4H2,1-2H3;3-8H,1-2H2/t;3-,4+
InChIKeyZGFXIPTUBAUTEY-LKASCYNESA-N
MW252.26 g/mol
LogP-1.78
Rot. Bonds6

About (2S,3R)-butane-1,2,3,4-tetrol;ethyl 3-oxobutanoate

(2S,3R)-butane-1,2,3,4-tetrol;ethyl 3-oxobutanoate (PubChem CID 87566945) has the molecular formula C10H20O7 and a molecular weight of 252.26 g/mol. Its IUPAC name is (2S,3R)-butane-1,2,3,4-tetrol;ethyl 3-oxobutanoate.

Molecular Properties

Compound Name(2S,3R)-butane-1,2,3,4-tetrol;ethyl 3-oxobutanoate
PubChem CID87566945
Molecular FormulaC10H20O7
Molecular Weight252.26 g/mol
Exact Mass252.12
IUPAC Name(2S,3R)-butane-1,2,3,4-tetrol;ethyl 3-oxobutanoate
SMILESCCOC(=O)CC(C)=O.OC[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C6H10O3.C4H10O4/c1-3-9-6(8)4-5(2)7;5-1-3(7)4(8)2-6/h3-4H2,1-2H3;3-8H,1-2H2/t;3-,4+
InChIKeyZGFXIPTUBAUTEY-LKASCYNESA-N
XLogP-1.78
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 5-1.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-oxobutanoate;propan-2-ol
CID 22062382
ethyl 3-oxobutanoate;bis(propan-2-ol);titanium
CID 175003512
bis(ethyl 3-oxobutanoate);bis(propan-2-ol);titanium
CID 173023205
bis(ethyl 3-oxobutanoate);methane
CID 161351489
chromium(2+);ethyl 3-oxobutanoate
CID 19859999
ethyl 3-oxobutanoate;λ2-stannane
CID 175443990
cobalt;ethyl 3-oxobutanoate
CID 87182205
Tris(ethylacetoacetato)aluminium
CID 6333145
silver ethyl 3-oxobutanoate
CID 158624543
ethyl 3-oxobutanoate;molecular nitrogen
CID 174817830
benzene;ethyl 3-oxobutanoate
CID 142838221
ethyl 3-oxobutanoate;tetrakis(propan-2-olate);titanium(4+)
CID 175169756

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-butane-1,2,3,4-tetrol;ethyl 3-oxobutanoate?
The IUPAC name of (2S,3R)-butane-1,2,3,4-tetrol;ethyl 3-oxobutanoate (CID 87566945) is (2S,3R)-butane-1,2,3,4-tetrol;ethyl 3-oxobutanoate.
What is the SMILES notation for (2S,3R)-butane-1,2,3,4-tetrol;ethyl 3-oxobutanoate?
The canonical SMILES for (2S,3R)-butane-1,2,3,4-tetrol;ethyl 3-oxobutanoate is CCOC(=O)CC(C)=O.OC[C@@H](O)[C@@H](O)CO.
What is the InChIKey of (2S,3R)-butane-1,2,3,4-tetrol;ethyl 3-oxobutanoate?
The InChIKey is ZGFXIPTUBAUTEY-LKASCYNESA-N. The full InChI is InChI=1S/C6H10O3.C4H10O4/c1-3-9-6(8)4-5(2)7;5-1-3(7)4(8)2-6/h3-4H2,1-2H3;3-8H,1-2H2/t;3-,4+.
What are the key properties of (2S,3R)-butane-1,2,3,4-tetrol;ethyl 3-oxobutanoate?
(2S,3R)-butane-1,2,3,4-tetrol;ethyl 3-oxobutanoate has a molecular weight of 252.26 g/mol, XLogP of -1.78, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-butane-1,2,3,4-tetrol;ethyl 3-oxobutanoate is sourced from PubChem (CID 87566945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).