benzyl 5-methyl-2-oxohexanoate

C14H18O3 — CID 18370146

IUPACbenzyl 5-methyl-2-oxohexanoate
SMILESCC(C)CCC(=O)C(=O)OCc1ccccc1
InChIInChI=1S/C14H18O3/c1-11(2)8-9-13(15)14(16)17-10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChIKeyMMQVHISMIKNMBZ-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.74
Rot. Bonds6

About benzyl 5-methyl-2-oxohexanoate

benzyl 5-methyl-2-oxohexanoate (PubChem CID 18370146) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is benzyl 5-methyl-2-oxohexanoate.

Molecular Properties

Compound Namebenzyl 5-methyl-2-oxohexanoate
PubChem CID18370146
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Namebenzyl 5-methyl-2-oxohexanoate
SMILESCC(C)CCC(=O)C(=O)OCc1ccccc1
InChIInChI=1S/C14H18O3/c1-11(2)8-9-13(15)14(16)17-10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChIKeyMMQVHISMIKNMBZ-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 ≤ 500234.30
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl carbamate;4-methylpentanoic acid
CID 144902087
benzyl 5-(4-methylphenyl)-2-oxo-5-propan-2-yloxypentanoate
CID 18370169
benzyl 2-oxodecanoate
CID 18370296
benzyl 6-amino-2-oxohexanoate
CID 175985284
benzyl 2-oxo-8-phenyloctanoate
CID 18371042
(3S)-3-methoxy-5,6-dioxo-6-phenylmethoxyhexanoic acid
CID 134386529
dibenzyl 2-(3-methylbutylidene)propanedioate
CID 68653947
benzyl 3-hydroxy-6-methylheptanoate
CID 10824589
benzyl 2-oxo-6-(2-propan-2-ylcyclopropyl)hexanoate
CID 134392613
benzyl 2,8-dioxo-8-phenyloctanoate
CID 134392623
benzyl 4-(4-chlorophenyl)-2-oxobutanoate
CID 18370884
benzyl (2S)-2-aminopropanoate
CID 726858

Frequently Asked Questions

What is the IUPAC name of benzyl 5-methyl-2-oxohexanoate?
The IUPAC name of benzyl 5-methyl-2-oxohexanoate (CID 18370146) is benzyl 5-methyl-2-oxohexanoate.
What is the SMILES notation for benzyl 5-methyl-2-oxohexanoate?
The canonical SMILES for benzyl 5-methyl-2-oxohexanoate is CC(C)CCC(=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-methyl-2-oxohexanoate?
The InChIKey is MMQVHISMIKNMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-11(2)8-9-13(15)14(16)17-10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3.
What are the key properties of benzyl 5-methyl-2-oxohexanoate?
benzyl 5-methyl-2-oxohexanoate has a molecular weight of 234.30 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 5-methyl-2-oxohexanoate is sourced from PubChem (CID 18370146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).