benzyl 2,2-dimethyl-5-oxopentanoate

C14H18O3 — CID 86616388

IUPACbenzyl 2,2-dimethyl-5-oxopentanoate
SMILESCC(C)(CCC=O)C(=O)OCc1ccccc1
InChIInChI=1S/C14H18O3/c1-14(2,9-6-10-15)13(16)17-11-12-7-4-3-5-8-12/h3-5,7-8,10H,6,9,11H2,1-2H3
InChIKeyVYKSUCHBWBKNNL-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.74
Rot. Bonds6

About benzyl 2,2-dimethyl-5-oxopentanoate

benzyl 2,2-dimethyl-5-oxopentanoate (PubChem CID 86616388) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is benzyl 2,2-dimethyl-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl 2,2-dimethyl-5-oxopentanoate
PubChem CID86616388
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Namebenzyl 2,2-dimethyl-5-oxopentanoate
SMILESCC(C)(CCC=O)C(=O)OCc1ccccc1
InChIInChI=1S/C14H18O3/c1-14(2,9-6-10-15)13(16)17-11-12-7-4-3-5-8-12/h3-5,7-8,10H,6,9,11H2,1-2H3
InChIKeyVYKSUCHBWBKNNL-UHFFFAOYSA-N
XLogP2.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

benzyl 5-amino-2,2-dimethyl-5-oxopentanoate
CID 167080200
benzyl 2,2-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 86648876
dibenzyl 2,2,12,12-tetramethyl-5,9-dioxotridecanedioate
CID 10185803
benzyl 4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutoxy)phenoxy]-2,2-dimethylbutanoate
CID 10164871
benzyl 4-amino-2,2-dimethyl-4-oxobutanoate
CID 66875161
4-[2-(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)sulfinylethylsulfinyl]-2,2-dimethylbutanoic acid
CID 18752649
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)sulfanylphenyl]sulfanyl-2,2-dimethylbutanoic acid
CID 18752815
benzyl 6-[3-(4,4-dimethyl-5-oxo-5-phenylmethoxypentyl)sulfinylpropylsulfinyl]-2,2-dimethylhexanoate
CID 70011942
5-O-benzyl 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate
CID 146490223
benzyl 3-(2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 168825987

Frequently Asked Questions

What is the IUPAC name of benzyl 2,2-dimethyl-5-oxopentanoate?
The IUPAC name of benzyl 2,2-dimethyl-5-oxopentanoate (CID 86616388) is benzyl 2,2-dimethyl-5-oxopentanoate.
What is the SMILES notation for benzyl 2,2-dimethyl-5-oxopentanoate?
The canonical SMILES for benzyl 2,2-dimethyl-5-oxopentanoate is CC(C)(CCC=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2,2-dimethyl-5-oxopentanoate?
The InChIKey is VYKSUCHBWBKNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-14(2,9-6-10-15)13(16)17-11-12-7-4-3-5-8-12/h3-5,7-8,10H,6,9,11H2,1-2H3.
What are the key properties of benzyl 2,2-dimethyl-5-oxopentanoate?
benzyl 2,2-dimethyl-5-oxopentanoate has a molecular weight of 234.29 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,2-dimethyl-5-oxopentanoate is sourced from PubChem (CID 86616388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).