benzyl 2,2-diethyl-3-hydroxybutanoate

C15H22O3 — CID 172821532

IUPACbenzyl 2,2-diethyl-3-hydroxybutanoate
SMILESCCC(CC)(C(=O)OCc1ccccc1)C(C)O
InChIInChI=1S/C15H22O3/c1-4-15(5-2,12(3)16)14(17)18-11-13-9-7-6-8-10-13/h6-10,12,16H,4-5,11H2,1-3H3
InChIKeyUHHMTLJXBKFTQQ-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.92
Rot. Bonds6

About benzyl 2,2-diethyl-3-hydroxybutanoate

benzyl 2,2-diethyl-3-hydroxybutanoate (PubChem CID 172821532) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is benzyl 2,2-diethyl-3-hydroxybutanoate.

Molecular Properties

Compound Namebenzyl 2,2-diethyl-3-hydroxybutanoate
PubChem CID172821532
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namebenzyl 2,2-diethyl-3-hydroxybutanoate
SMILESCCC(CC)(C(=O)OCc1ccccc1)C(C)O
InChIInChI=1S/C15H22O3/c1-4-15(5-2,12(3)16)14(17)18-11-13-9-7-6-8-10-13/h6-10,12,16H,4-5,11H2,1-3H3
InChIKeyUHHMTLJXBKFTQQ-UHFFFAOYSA-N
XLogP2.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (2S)-2-hydroxy-2-phenylbutanoate
CID 155930279
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
benzyl 3-fluoro-2,2-dimethylbutanoate
CID 135382582
benzyl (3S)-3-hydroxy-2,2-dimethyl-4-oxopentanoate
CID 135011617
benzyl 3-hydroxy-2,2-dimethyl-3-phenylpropanoate
CID 101128345
benzyl 2-amino-2-phenylpropanoate
CID 54322564
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl 3-hydroxybutanoate
CID 562226
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
benzyl 3,4-dimethylhexanoate
CID 123356915
dibenzyl 2-hexyl-2-nonylpropanedioate
CID 70122186

Frequently Asked Questions

What is the IUPAC name of benzyl 2,2-diethyl-3-hydroxybutanoate?
The IUPAC name of benzyl 2,2-diethyl-3-hydroxybutanoate (CID 172821532) is benzyl 2,2-diethyl-3-hydroxybutanoate.
What is the SMILES notation for benzyl 2,2-diethyl-3-hydroxybutanoate?
The canonical SMILES for benzyl 2,2-diethyl-3-hydroxybutanoate is CCC(CC)(C(=O)OCc1ccccc1)C(C)O.
What is the InChIKey of benzyl 2,2-diethyl-3-hydroxybutanoate?
The InChIKey is UHHMTLJXBKFTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-4-15(5-2,12(3)16)14(17)18-11-13-9-7-6-8-10-13/h6-10,12,16H,4-5,11H2,1-3H3.
What are the key properties of benzyl 2,2-diethyl-3-hydroxybutanoate?
benzyl 2,2-diethyl-3-hydroxybutanoate has a molecular weight of 250.34 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,2-diethyl-3-hydroxybutanoate is sourced from PubChem (CID 172821532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).