[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 3-oxobutanoate

C9H16O6 — CID 71397677

IUPAC[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC(CO)(CO)CO
InChIInChI=1S/C9H16O6/c1-7(13)2-8(14)15-6-9(3-10,4-11)5-12/h10-12H,2-6H2,1H3
InChIKeyPFXZYTRETUHDEC-UHFFFAOYSA-N
MW220.22 g/mol
LogP-1.53
Rot. Bonds7

About [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 3-oxobutanoate

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 3-oxobutanoate (PubChem CID 71397677) has the molecular formula C9H16O6 and a molecular weight of 220.22 g/mol. Its IUPAC name is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 3-oxobutanoate.

Molecular Properties

Compound Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 3-oxobutanoate
PubChem CID71397677
Molecular FormulaC9H16O6
Molecular Weight220.22 g/mol
Exact Mass220.09
IUPAC Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC(CO)(CO)CO
InChIInChI=1S/C9H16O6/c1-7(13)2-8(14)15-6-9(3-10,4-11)5-12/h10-12H,2-6H2,1H3
InChIKeyPFXZYTRETUHDEC-UHFFFAOYSA-N
XLogP-1.53
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 5-1.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 3-oxobutanoate?
The IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 3-oxobutanoate (CID 71397677) is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 3-oxobutanoate.
What is the SMILES notation for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 3-oxobutanoate?
The canonical SMILES for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 3-oxobutanoate is CC(=O)CC(=O)OCC(CO)(CO)CO.
What is the InChIKey of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 3-oxobutanoate?
The InChIKey is PFXZYTRETUHDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O6/c1-7(13)2-8(14)15-6-9(3-10,4-11)5-12/h10-12H,2-6H2,1H3.
What are the key properties of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 3-oxobutanoate?
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 3-oxobutanoate has a molecular weight of 220.22 g/mol, XLogP of -1.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 3-oxobutanoate is sourced from PubChem (CID 71397677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).