2-methylidenepropane-1,3-diol;bis(3-oxobutanoic acid)

C12H20O8 — CID 88790275

IUPAC2-methylidenepropane-1,3-diol;bis(3-oxobutanoic acid)
SMILESC=C(CO)CO.CC(=O)CC(=O)O.CC(=O)CC(=O)O
InChIInChI=1S/2C4H6O3.C4H8O2/c2*1-3(5)2-4(6)7;1-4(2-5)3-6/h2*2H2,1H3,(H,6,7);5-6H,1-3H2
InChIKeyNTEFUIXYFFHJAD-UHFFFAOYSA-N
MW292.28 g/mol
LogP-0.37
Rot. Bonds6

About 2-methylidenepropane-1,3-diol;bis(3-oxobutanoic acid)

2-methylidenepropane-1,3-diol;bis(3-oxobutanoic acid) (PubChem CID 88790275) has the molecular formula C12H20O8 and a molecular weight of 292.28 g/mol. Its IUPAC name is 2-methylidenepropane-1,3-diol;bis(3-oxobutanoic acid).

Molecular Properties

Compound Name2-methylidenepropane-1,3-diol;bis(3-oxobutanoic acid)
PubChem CID88790275
Molecular FormulaC12H20O8
Molecular Weight292.28 g/mol
Exact Mass292.12
IUPAC Name2-methylidenepropane-1,3-diol;bis(3-oxobutanoic acid)
SMILESC=C(CO)CO.CC(=O)CC(=O)O.CC(=O)CC(=O)O
InChIInChI=1S/2C4H6O3.C4H8O2/c2*1-3(5)2-4(6)7;1-4(2-5)3-6/h2*2H2,1H3,(H,6,7);5-6H,1-3H2
InChIKeyNTEFUIXYFFHJAD-UHFFFAOYSA-N
XLogP-0.37
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 5-0.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethene;3-oxobutanoic acid
CID 160700842
3-oxobutanoic acid
CID 96
nickel;3-oxobutanoic acid
CID 54611990
3-oxobutanoic acid;2-sulfanylprop-2-enoic acid
CID 160906075
ethenol;3-oxobutanoic acid
CID 87303365
2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-oxobutanoic acid)
CID 160605037
chloroethane;3-oxobutanoic acid
CID 174461948
calcium;3-oxobutanoic acid;carbonate
CID 175960465
iron;2-methylpropane;3-oxobutanoic acid
CID 161333798
3-oxobutanoic acid;sulfurous acid
CID 88749298
3-oxobutanoic acid;propane;zirconium
CID 175002834
dihydroxy(dioxo)chromium;3-oxobutanoic acid
CID 87498102

Frequently Asked Questions

What is the IUPAC name of 2-methylidenepropane-1,3-diol;bis(3-oxobutanoic acid)?
The IUPAC name of 2-methylidenepropane-1,3-diol;bis(3-oxobutanoic acid) (CID 88790275) is 2-methylidenepropane-1,3-diol;bis(3-oxobutanoic acid).
What is the SMILES notation for 2-methylidenepropane-1,3-diol;bis(3-oxobutanoic acid)?
The canonical SMILES for 2-methylidenepropane-1,3-diol;bis(3-oxobutanoic acid) is C=C(CO)CO.CC(=O)CC(=O)O.CC(=O)CC(=O)O.
What is the InChIKey of 2-methylidenepropane-1,3-diol;bis(3-oxobutanoic acid)?
The InChIKey is NTEFUIXYFFHJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H6O3.C4H8O2/c2*1-3(5)2-4(6)7;1-4(2-5)3-6/h2*2H2,1H3,(H,6,7);5-6H,1-3H2.
What are the key properties of 2-methylidenepropane-1,3-diol;bis(3-oxobutanoic acid)?
2-methylidenepropane-1,3-diol;bis(3-oxobutanoic acid) has a molecular weight of 292.28 g/mol, XLogP of -0.37, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenepropane-1,3-diol;bis(3-oxobutanoic acid) is sourced from PubChem (CID 88790275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).