diethyl 2-acetamido-2-hexadec-2-enylpropanedioate

C25H45NO5 — CID 123951271

IUPACdiethyl 2-acetamido-2-hexadec-2-enylpropanedioate
SMILESCCCCCCCCCCCCCC=CCC(NC(C)=O)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C25H45NO5/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(26-22(4)27,23(28)30-6-2)24(29)31-7-3/h19-20H,5-18,21H2,1-4H3,(H,26,27)
InChIKeyMCMQJSFHEGRDPZ-UHFFFAOYSA-N
MW439.64 g/mol
LogP5.63
Rot. Bonds19

About diethyl 2-acetamido-2-hexadec-2-enylpropanedioate

diethyl 2-acetamido-2-hexadec-2-enylpropanedioate (PubChem CID 123951271) has the molecular formula C25H45NO5 and a molecular weight of 439.64 g/mol. Its IUPAC name is diethyl 2-acetamido-2-hexadec-2-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-hexadec-2-enylpropanedioate
PubChem CID123951271
Molecular FormulaC25H45NO5
Molecular Weight439.64 g/mol
Exact Mass439.33
IUPAC Namediethyl 2-acetamido-2-hexadec-2-enylpropanedioate
SMILESCCCCCCCCCCCCCC=CCC(NC(C)=O)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C25H45NO5/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(26-22(4)27,23(28)30-6-2)24(29)31-7-3/h19-20H,5-18,21H2,1-4H3,(H,26,27)
InChIKeyMCMQJSFHEGRDPZ-UHFFFAOYSA-N
XLogP5.63
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.64
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-acetamido-2-[(E)-3-diethoxyphosphorylprop-2-enyl]propanedioate
CID 15415236
octadec-9-enoic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 173077615
ethyl (E)-tridec-4-enoate
CID 10944557
ethyl (Z)-icos-9-enoate
CID 72941815
ethyl octadec-8-enoate
CID 71350628
acetic acid;(E)-tetradec-7-ene
CID 174697247
N-[(E)-pentadec-2-enyl]acetamide
CID 118028495
bis[(E)-octadec-9-enyl] carbonate
CID 22342299
CID 175771564
CID 175771564
diethyl 2-octadec-9-en-2-ylpropanedioate
CID 54244861
ethoxycarbonyl octadec-9-enoate
CID 173332597
[(Z)-icos-11-enyl] acetate
CID 11493805

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-hexadec-2-enylpropanedioate?
The IUPAC name of diethyl 2-acetamido-2-hexadec-2-enylpropanedioate (CID 123951271) is diethyl 2-acetamido-2-hexadec-2-enylpropanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-hexadec-2-enylpropanedioate?
The canonical SMILES for diethyl 2-acetamido-2-hexadec-2-enylpropanedioate is CCCCCCCCCCCCCC=CCC(NC(C)=O)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-hexadec-2-enylpropanedioate?
The InChIKey is MCMQJSFHEGRDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45NO5/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(26-22(4)27,23(28)30-6-2)24(29)31-7-3/h19-20H,5-18,21H2,1-4H3,(H,26,27).
What are the key properties of diethyl 2-acetamido-2-hexadec-2-enylpropanedioate?
diethyl 2-acetamido-2-hexadec-2-enylpropanedioate has a molecular weight of 439.64 g/mol, XLogP of 5.63, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-hexadec-2-enylpropanedioate is sourced from PubChem (CID 123951271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).