benzyl 2-hydroxy-3,3-dimethylbutanoate

C13H18O3 — CID 15070303

IUPACbenzyl 2-hydroxy-3,3-dimethylbutanoate
SMILESCC(C)(C)C(O)C(=O)OCc1ccccc1
InChIInChI=1S/C13H18O3/c1-13(2,3)11(14)12(15)16-9-10-7-5-4-6-8-10/h4-8,11,14H,9H2,1-3H3
InChIKeyQQAAPHHYAWZQJW-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.14
Rot. Bonds3

About benzyl 2-hydroxy-3,3-dimethylbutanoate

benzyl 2-hydroxy-3,3-dimethylbutanoate (PubChem CID 15070303) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is benzyl 2-hydroxy-3,3-dimethylbutanoate.

Molecular Properties

Compound Namebenzyl 2-hydroxy-3,3-dimethylbutanoate
PubChem CID15070303
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namebenzyl 2-hydroxy-3,3-dimethylbutanoate
SMILESCC(C)(C)C(O)C(=O)OCc1ccccc1
InChIInChI=1S/C13H18O3/c1-13(2,3)11(14)12(15)16-9-10-7-5-4-6-8-10/h4-8,11,14H,9H2,1-3H3
InChIKeyQQAAPHHYAWZQJW-UHFFFAOYSA-N
XLogP2.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (2S)-2-hydroxy-3,3-dimethylbutanoate;(2S)-2-hydroxy-3,3-dimethylbutanoic acid
CID 161313250
benzyl 2-tert-butyl-3,3-dimethylbutanoate
CID 130279218
3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid
CID 22111780
benzyl (3R)-3-hydroxy-4,4-dimethylpentanoate
CID 11207095
(3,3-dimethyl-1-oxo-1-phenylmethoxybutan-2-yl)azanium chloride
CID 85291295
benzyl 2-amino-2-hydroxyacetate
CID 123342440
benzyl 2-tert-butyl-4-methylpentanoate
CID 54399323
4-O-benzyl 1-O-tert-butyl 2-amino-3-hydroxybutanedioate
CID 167202522
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl (3S)-3-hydroxy-2,2-dimethyl-4-oxopentanoate
CID 135011617
benzyl 3-hydroxy-2,2-dimethyl-3-phenylpropanoate
CID 101128345
benzyl 3,3-difluoro-2-hydroxy-4-(methylamino)butanoate
CID 68931235

Frequently Asked Questions

What is the IUPAC name of benzyl 2-hydroxy-3,3-dimethylbutanoate?
The IUPAC name of benzyl 2-hydroxy-3,3-dimethylbutanoate (CID 15070303) is benzyl 2-hydroxy-3,3-dimethylbutanoate.
What is the SMILES notation for benzyl 2-hydroxy-3,3-dimethylbutanoate?
The canonical SMILES for benzyl 2-hydroxy-3,3-dimethylbutanoate is CC(C)(C)C(O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-hydroxy-3,3-dimethylbutanoate?
The InChIKey is QQAAPHHYAWZQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-13(2,3)11(14)12(15)16-9-10-7-5-4-6-8-10/h4-8,11,14H,9H2,1-3H3.
What are the key properties of benzyl 2-hydroxy-3,3-dimethylbutanoate?
benzyl 2-hydroxy-3,3-dimethylbutanoate has a molecular weight of 222.28 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-hydroxy-3,3-dimethylbutanoate is sourced from PubChem (CID 15070303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).