benzyl 2-diazo-5-methyl-3-oxohexanoate

C14H16N2O3 — CID 76539121

IUPACbenzyl 2-diazo-5-methyl-3-oxohexanoate
SMILESCC(C)CC(=O)C(=[N+]=[N-])C(=O)OCc1ccccc1
InChIInChI=1S/C14H16N2O3/c1-10(2)8-12(17)13(16-15)14(18)19-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyQEIGOMMCFNRFGQ-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.02
Rot. Bonds6

About benzyl 2-diazo-5-methyl-3-oxohexanoate

benzyl 2-diazo-5-methyl-3-oxohexanoate (PubChem CID 76539121) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is benzyl 2-diazo-5-methyl-3-oxohexanoate.

Molecular Properties

Compound Namebenzyl 2-diazo-5-methyl-3-oxohexanoate
PubChem CID76539121
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Namebenzyl 2-diazo-5-methyl-3-oxohexanoate
SMILESCC(C)CC(=O)C(=[N+]=[N-])C(=O)OCc1ccccc1
InChIInChI=1S/C14H16N2O3/c1-10(2)8-12(17)13(16-15)14(18)19-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyQEIGOMMCFNRFGQ-UHFFFAOYSA-N
XLogP2.02
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-diazo-3-oxo-5-phenylpentanoate
CID 101341598
benzyl 5-methyl-2-oxohexanoate
CID 18370146
benzyl 3-[tert-butyl(dimethyl)silyl]-2-diazobut-3-enoate
CID 102450192
dibenzyl 2-(3-methylbutylidene)propanedioate
CID 68653947
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl 3-hydroxybutanoate
CID 562226
benzyl 3-diazo-2-oxopropanoate
CID 75236887
benzyl 2-amino-4-methylpentanoate;hydrochloride
CID 19885596
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl 4-amino-3-methylpentanoate
CID 174893438
benzyl 2-[methyl(propan-2-yl)amino]-2-oxoacetate
CID 155220245
benzyl (2S,3S)-2-azido-3-hydroxy-4-methylpentanoate
CID 10849146

Frequently Asked Questions

What is the IUPAC name of benzyl 2-diazo-5-methyl-3-oxohexanoate?
The IUPAC name of benzyl 2-diazo-5-methyl-3-oxohexanoate (CID 76539121) is benzyl 2-diazo-5-methyl-3-oxohexanoate.
What is the SMILES notation for benzyl 2-diazo-5-methyl-3-oxohexanoate?
The canonical SMILES for benzyl 2-diazo-5-methyl-3-oxohexanoate is CC(C)CC(=O)C(=[N+]=[N-])C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-diazo-5-methyl-3-oxohexanoate?
The InChIKey is QEIGOMMCFNRFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-10(2)8-12(17)13(16-15)14(18)19-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3.
What are the key properties of benzyl 2-diazo-5-methyl-3-oxohexanoate?
benzyl 2-diazo-5-methyl-3-oxohexanoate has a molecular weight of 260.29 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-diazo-5-methyl-3-oxohexanoate is sourced from PubChem (CID 76539121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).