ethyl 2-diazoundecanoate

C13H24N2O2 — CID 85177216

IUPACethyl 2-diazoundecanoate
SMILESCCCCCCCCCC(=[N+]=[N-])C(=O)OCC
InChIInChI=1S/C13H24N2O2/c1-3-5-6-7-8-9-10-11-12(15-14)13(16)17-4-2/h3-11H2,1-2H3
InChIKeyKIZVRZUBPLHGSP-UHFFFAOYSA-N
MW240.35 g/mol
LogP3.36
Rot. Bonds10

About ethyl 2-diazoundecanoate

ethyl 2-diazoundecanoate (PubChem CID 85177216) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is ethyl 2-diazoundecanoate.

Molecular Properties

Compound Nameethyl 2-diazoundecanoate
PubChem CID85177216
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Nameethyl 2-diazoundecanoate
SMILESCCCCCCCCCC(=[N+]=[N-])C(=O)OCC
InChIInChI=1S/C13H24N2O2/c1-3-5-6-7-8-9-10-11-12(15-14)13(16)17-4-2/h3-11H2,1-2H3
InChIKeyKIZVRZUBPLHGSP-UHFFFAOYSA-N
XLogP3.36
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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ethyl 2-oxoheptanoate
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ethyl 2-methylideneicosanoate
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ethene;ethyl 2-methylideneoctanoate
CID 87556875
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl tetradecanoate
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CID 87572227
ethyl undecanoate
CID 12327
ethyl 2-(fluoromethylidene)octanoate
CID 175267988
3-diazoheptan-2-one
CID 101114656

Frequently Asked Questions

What is the IUPAC name of ethyl 2-diazoundecanoate?
The IUPAC name of ethyl 2-diazoundecanoate (CID 85177216) is ethyl 2-diazoundecanoate.
What is the SMILES notation for ethyl 2-diazoundecanoate?
The canonical SMILES for ethyl 2-diazoundecanoate is CCCCCCCCCC(=[N+]=[N-])C(=O)OCC.
What is the InChIKey of ethyl 2-diazoundecanoate?
The InChIKey is KIZVRZUBPLHGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-3-5-6-7-8-9-10-11-12(15-14)13(16)17-4-2/h3-11H2,1-2H3.
What are the key properties of ethyl 2-diazoundecanoate?
ethyl 2-diazoundecanoate has a molecular weight of 240.35 g/mol, XLogP of 3.36, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diazoundecanoate is sourced from PubChem (CID 85177216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).