methyl 2-ethoxycarbonylimino-3-oxohexadecanoate

C20H35NO5 — CID 123755498

IUPACmethyl 2-ethoxycarbonylimino-3-oxohexadecanoate
SMILESCCCCCCCCCCCCCC(=O)C(=NC(=O)OCC)C(=O)OC
InChIInChI=1S/C20H35NO5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17(22)18(19(23)25-3)21-20(24)26-5-2/h4-16H2,1-3H3
InChIKeyNXVAQOCITMKLKM-UHFFFAOYSA-N
MW369.50 g/mol
LogP5.03
Rot. Bonds15

About methyl 2-ethoxycarbonylimino-3-oxohexadecanoate

methyl 2-ethoxycarbonylimino-3-oxohexadecanoate (PubChem CID 123755498) has the molecular formula C20H35NO5 and a molecular weight of 369.50 g/mol. Its IUPAC name is methyl 2-ethoxycarbonylimino-3-oxohexadecanoate.

Molecular Properties

Compound Namemethyl 2-ethoxycarbonylimino-3-oxohexadecanoate
PubChem CID123755498
Molecular FormulaC20H35NO5
Molecular Weight369.50 g/mol
Exact Mass369.25
IUPAC Namemethyl 2-ethoxycarbonylimino-3-oxohexadecanoate
SMILESCCCCCCCCCCCCCC(=O)C(=NC(=O)OCC)C(=O)OC
InChIInChI=1S/C20H35NO5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17(22)18(19(23)25-3)21-20(24)26-5-2/h4-16H2,1-3H3
InChIKeyNXVAQOCITMKLKM-UHFFFAOYSA-N
XLogP5.03
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.50
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl 2-oxononadec-10-ynoate
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nonatriacontane-16,17-dione
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dimethyl (Z)-2-dodecyl-3-methylbut-2-enedioate
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methyl 2-diazo-3-oxononanoate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethoxycarbonylimino-3-oxohexadecanoate?
The IUPAC name of methyl 2-ethoxycarbonylimino-3-oxohexadecanoate (CID 123755498) is methyl 2-ethoxycarbonylimino-3-oxohexadecanoate.
What is the SMILES notation for methyl 2-ethoxycarbonylimino-3-oxohexadecanoate?
The canonical SMILES for methyl 2-ethoxycarbonylimino-3-oxohexadecanoate is CCCCCCCCCCCCCC(=O)C(=NC(=O)OCC)C(=O)OC.
What is the InChIKey of methyl 2-ethoxycarbonylimino-3-oxohexadecanoate?
The InChIKey is NXVAQOCITMKLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17(22)18(19(23)25-3)21-20(24)26-5-2/h4-16H2,1-3H3.
What are the key properties of methyl 2-ethoxycarbonylimino-3-oxohexadecanoate?
methyl 2-ethoxycarbonylimino-3-oxohexadecanoate has a molecular weight of 369.50 g/mol, XLogP of 5.03, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethoxycarbonylimino-3-oxohexadecanoate is sourced from PubChem (CID 123755498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).