tert-butyl 4-hydroxy-2,2-dimethylbutanoate

C10H20O3 — CID 150945134

IUPACtert-butyl 4-hydroxy-2,2-dimethylbutanoate
SMILESCC(C)(C)OC(=O)C(C)(C)CCO
InChIInChI=1S/C10H20O3/c1-9(2,3)13-8(12)10(4,5)6-7-11/h11H,6-7H2,1-5H3
InChIKeyLIWSSJBBRPRXFP-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.74
Rot. Bonds3

About tert-butyl 4-hydroxy-2,2-dimethylbutanoate

tert-butyl 4-hydroxy-2,2-dimethylbutanoate (PubChem CID 150945134) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-2,2-dimethylbutanoate.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-2,2-dimethylbutanoate
PubChem CID150945134
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Nametert-butyl 4-hydroxy-2,2-dimethylbutanoate
SMILESCC(C)(C)OC(=O)C(C)(C)CCO
InChIInChI=1S/C10H20O3/c1-9(2,3)13-8(12)10(4,5)6-7-11/h11H,6-7H2,1-5H3
InChIKeyLIWSSJBBRPRXFP-UHFFFAOYSA-N
XLogP1.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 6-hydroxy-2,2-dimethylhexanoate
CID 121332916
tert-butyl 2,2,4-trimethylpentanoate
CID 91303202
tert-butyl 2-hydroxy-2-(hydroxymethyl)pentanoate
CID 150749024
tert-butyl (2S)-2-amino-2-hydroxypentanoate
CID 172785158
ditert-butyl 2,2-dipropylpropanedioate
CID 174748782
tert-butyl (2S)-2-amino-4-hydroxy-2-phenylbutanoate
CID 71307394
tert-butyl 2,2-dimethyl-3-methylsulfonyloxypropanoate
CID 121471937
tert-butyl N-(5-hydroxy-3,3-dimethylpentyl)carbamate
CID 86028262
tert-butyl 2-(aminomethoxycarbonyloxy)-2-methylpropanoate
CID 155065541
6-hydroxy-2,4,4-trimethylhexan-3-one
CID 11615211
calcium;2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid;hydride;hydrate
CID 175275826
tert-butyl 3-(3,3-dimethyloxiran-2-yl)-2,2-dimethylpropanoate
CID 559057

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-2,2-dimethylbutanoate?
The IUPAC name of tert-butyl 4-hydroxy-2,2-dimethylbutanoate (CID 150945134) is tert-butyl 4-hydroxy-2,2-dimethylbutanoate.
What is the SMILES notation for tert-butyl 4-hydroxy-2,2-dimethylbutanoate?
The canonical SMILES for tert-butyl 4-hydroxy-2,2-dimethylbutanoate is CC(C)(C)OC(=O)C(C)(C)CCO.
What is the InChIKey of tert-butyl 4-hydroxy-2,2-dimethylbutanoate?
The InChIKey is LIWSSJBBRPRXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-9(2,3)13-8(12)10(4,5)6-7-11/h11H,6-7H2,1-5H3.
What are the key properties of tert-butyl 4-hydroxy-2,2-dimethylbutanoate?
tert-butyl 4-hydroxy-2,2-dimethylbutanoate has a molecular weight of 188.27 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxy-2,2-dimethylbutanoate is sourced from PubChem (CID 150945134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).