tert-butyl 2-(hydroxymethyl)-2-methyl-3-oxobutanoate

C10H18O4 — CID 12563135

IUPACtert-butyl 2-(hydroxymethyl)-2-methyl-3-oxobutanoate
SMILESCC(=O)C(C)(CO)C(=O)OC(C)(C)C
InChIInChI=1S/C10H18O4/c1-7(12)10(5,6-11)8(13)14-9(2,3)4/h11H,6H2,1-5H3
InChIKeyABRAEYNPKOLQFS-UHFFFAOYSA-N
MW202.25 g/mol
LogP0.92
Rot. Bonds3

About tert-butyl 2-(hydroxymethyl)-2-methyl-3-oxobutanoate

tert-butyl 2-(hydroxymethyl)-2-methyl-3-oxobutanoate (PubChem CID 12563135) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is tert-butyl 2-(hydroxymethyl)-2-methyl-3-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 2-(hydroxymethyl)-2-methyl-3-oxobutanoate
PubChem CID12563135
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Nametert-butyl 2-(hydroxymethyl)-2-methyl-3-oxobutanoate
SMILESCC(=O)C(C)(CO)C(=O)OC(C)(C)C
InChIInChI=1S/C10H18O4/c1-7(12)10(5,6-11)8(13)14-9(2,3)4/h11H,6H2,1-5H3
InChIKeyABRAEYNPKOLQFS-UHFFFAOYSA-N
XLogP0.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 tert-butyl 2-(hydroxymethyl)-2-methyl-3-oxobutanoate?
The IUPAC name of tert-butyl 2-(hydroxymethyl)-2-methyl-3-oxobutanoate (CID 12563135) is tert-butyl 2-(hydroxymethyl)-2-methyl-3-oxobutanoate.
What is the SMILES notation for tert-butyl 2-(hydroxymethyl)-2-methyl-3-oxobutanoate?
The canonical SMILES for tert-butyl 2-(hydroxymethyl)-2-methyl-3-oxobutanoate is CC(=O)C(C)(CO)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(hydroxymethyl)-2-methyl-3-oxobutanoate?
The InChIKey is ABRAEYNPKOLQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-7(12)10(5,6-11)8(13)14-9(2,3)4/h11H,6H2,1-5H3.
What are the key properties of tert-butyl 2-(hydroxymethyl)-2-methyl-3-oxobutanoate?
tert-butyl 2-(hydroxymethyl)-2-methyl-3-oxobutanoate has a molecular weight of 202.25 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(hydroxymethyl)-2-methyl-3-oxobutanoate is sourced from PubChem (CID 12563135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).