2,2-dimethylpropane-1,3-diol;3-oxobutanoic acid

C9H18O5 — CID 121332471

IUPAC2,2-dimethylpropane-1,3-diol;3-oxobutanoic acid
SMILESCC(=O)CC(=O)O.CC(C)(CO)CO
InChIInChI=1S/C5H12O2.C4H6O3/c1-5(2,3-6)4-7;1-3(5)2-4(6)7/h6-7H,3-4H2,1-2H3;2H2,1H3,(H,6,7)
InChIKeyVOTNPIOAXLYRDK-UHFFFAOYSA-N
MW206.24 g/mol
LogP0.05
Rot. Bonds4

About 2,2-dimethylpropane-1,3-diol;3-oxobutanoic acid

2,2-dimethylpropane-1,3-diol;3-oxobutanoic acid (PubChem CID 121332471) has the molecular formula C9H18O5 and a molecular weight of 206.24 g/mol. Its IUPAC name is 2,2-dimethylpropane-1,3-diol;3-oxobutanoic acid.

Molecular Properties

Compound Name2,2-dimethylpropane-1,3-diol;3-oxobutanoic acid
PubChem CID121332471
Molecular FormulaC9H18O5
Molecular Weight206.24 g/mol
Exact Mass206.12
IUPAC Name2,2-dimethylpropane-1,3-diol;3-oxobutanoic acid
SMILESCC(=O)CC(=O)O.CC(C)(CO)CO
InChIInChI=1S/C5H12O2.C4H6O3/c1-5(2,3-6)4-7;1-3(5)2-4(6)7/h6-7H,3-4H2,1-2H3;2H2,1H3,(H,6,7)
InChIKeyVOTNPIOAXLYRDK-UHFFFAOYSA-N
XLogP0.05
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Propanedioic acid, 2,2-bis(hydroxymethyl)-, 1,3-diethyl ester
CID 311844
Butanoic acid, 3-oxo-, 2,2-bis(hydroxymethyl)butyl ester
CID 44154105
2-(Hydroxymethyl)-2-methyl-3-oxobutanoic acid
CID 117965530
2,2-Dimethylpropane-1,3-diyl bis(3-oxobutanoate)
CID 13461931
Neopentyl 3-hydroxybutanoate
CID 10559146
1,3-Diethyl 2-(hydroxymethyl)-2-methylpropanedioate
CID 11171718
Tert-butyl 2-(hydroxymethyl)-2-methyl-3-oxobutanoate
CID 12563135
Hydroxypropanetricarboxylic acid
CID 21225437
3-Butanoyloxy-2,2-dimethylpropanoic acid
CID 54315493
2-Ethyl-2-(hydroxymethyl)propane-1,3-diol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid
CID 88311384
3-Hydroxy-2,2-bis(hydroxymethyl)propyl 3-oxobutanoate
CID 71397677
Ethylperoxyethane;3-oxobutanoic acid
CID 157522602

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane-1,3-diol;3-oxobutanoic acid?
The IUPAC name of 2,2-dimethylpropane-1,3-diol;3-oxobutanoic acid (CID 121332471) is 2,2-dimethylpropane-1,3-diol;3-oxobutanoic acid.
What is the SMILES notation for 2,2-dimethylpropane-1,3-diol;3-oxobutanoic acid?
The canonical SMILES for 2,2-dimethylpropane-1,3-diol;3-oxobutanoic acid is CC(=O)CC(=O)O.CC(C)(CO)CO.
What is the InChIKey of 2,2-dimethylpropane-1,3-diol;3-oxobutanoic acid?
The InChIKey is VOTNPIOAXLYRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2.C4H6O3/c1-5(2,3-6)4-7;1-3(5)2-4(6)7/h6-7H,3-4H2,1-2H3;2H2,1H3,(H,6,7).
What are the key properties of 2,2-dimethylpropane-1,3-diol;3-oxobutanoic acid?
2,2-dimethylpropane-1,3-diol;3-oxobutanoic acid has a molecular weight of 206.24 g/mol, XLogP of 0.05, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane-1,3-diol;3-oxobutanoic acid is sourced from PubChem (CID 121332471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).