benzyl (3S)-3-hydroxy-2,2-dimethyl-4-oxopentanoate

C14H18O4 — CID 135011617

IUPACbenzyl (3S)-3-hydroxy-2,2-dimethyl-4-oxopentanoate
SMILESCC(=O)[C@@H](O)C(C)(C)C(=O)OCc1ccccc1
InChIInChI=1S/C14H18O4/c1-10(15)12(16)14(2,3)13(17)18-9-11-7-5-4-6-8-11/h4-8,12,16H,9H2,1-3H3/t12-/m1/s1
InChIKeyGSAVMAPMZQEIGM-GFCCVEGCSA-N
MW250.29 g/mol
LogP1.71
Rot. Bonds5

About benzyl (3S)-3-hydroxy-2,2-dimethyl-4-oxopentanoate

benzyl (3S)-3-hydroxy-2,2-dimethyl-4-oxopentanoate (PubChem CID 135011617) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is benzyl (3S)-3-hydroxy-2,2-dimethyl-4-oxopentanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-hydroxy-2,2-dimethyl-4-oxopentanoate
PubChem CID135011617
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namebenzyl (3S)-3-hydroxy-2,2-dimethyl-4-oxopentanoate
SMILESCC(=O)[C@@H](O)C(C)(C)C(=O)OCc1ccccc1
InChIInChI=1S/C14H18O4/c1-10(15)12(16)14(2,3)13(17)18-9-11-7-5-4-6-8-11/h4-8,12,16H,9H2,1-3H3/t12-/m1/s1
InChIKeyGSAVMAPMZQEIGM-GFCCVEGCSA-N
XLogP1.71
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-hydroxy-2,2-dimethyl-3-phenylpropanoate
CID 101128345
benzyl 3-fluoro-2,2-dimethylbutanoate
CID 135382582
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
benzyl (E)-2,2,3-trimethylhex-4-enoate
CID 22173643
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
benzyl 2-acetyl-3-oxobutanoate
CID 15496135
3-O-benzyl 1-O-tert-butyl 2-amino-2-(hydroxymethyl)propanedioate
CID 151236321
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
benzyl 2-amino-2-phenylpropanoate
CID 54322564
benzyl 2,2-diethyl-3-hydroxybutanoate
CID 172821532
benzyl acetate
CID 8785

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-hydroxy-2,2-dimethyl-4-oxopentanoate?
The IUPAC name of benzyl (3S)-3-hydroxy-2,2-dimethyl-4-oxopentanoate (CID 135011617) is benzyl (3S)-3-hydroxy-2,2-dimethyl-4-oxopentanoate.
What is the SMILES notation for benzyl (3S)-3-hydroxy-2,2-dimethyl-4-oxopentanoate?
The canonical SMILES for benzyl (3S)-3-hydroxy-2,2-dimethyl-4-oxopentanoate is CC(=O)[C@@H](O)C(C)(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3S)-3-hydroxy-2,2-dimethyl-4-oxopentanoate?
The InChIKey is GSAVMAPMZQEIGM-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H18O4/c1-10(15)12(16)14(2,3)13(17)18-9-11-7-5-4-6-8-11/h4-8,12,16H,9H2,1-3H3/t12-/m1/s1.
What are the key properties of benzyl (3S)-3-hydroxy-2,2-dimethyl-4-oxopentanoate?
benzyl (3S)-3-hydroxy-2,2-dimethyl-4-oxopentanoate has a molecular weight of 250.29 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-hydroxy-2,2-dimethyl-4-oxopentanoate is sourced from PubChem (CID 135011617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).