dodecyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate

C21H37NO4 — CID 91721421

IUPACdodecyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate
SMILESCC#CCOC(=O)N(C)C(C)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C21H37NO4/c1-5-7-9-10-11-12-13-14-15-16-18-25-20(23)19(3)22(4)21(24)26-17-8-6-2/h19H,5,7,9-18H2,1-4H3
InChIKeyRXLRHOQCBJYZDP-UHFFFAOYSA-N
MW367.53 g/mol
LogP4.93
Rot. Bonds14

About dodecyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate

dodecyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate (PubChem CID 91721421) has the molecular formula C21H37NO4 and a molecular weight of 367.53 g/mol. Its IUPAC name is dodecyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate.

Molecular Properties

Compound Namedodecyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate
PubChem CID91721421
Molecular FormulaC21H37NO4
Molecular Weight367.53 g/mol
Exact Mass367.27
IUPAC Namedodecyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate
SMILESCC#CCOC(=O)N(C)C(C)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C21H37NO4/c1-5-7-9-10-11-12-13-14-15-16-18-25-20(23)19(3)22(4)21(24)26-17-8-6-2/h19H,5,7,9-18H2,1-4H3
InChIKeyRXLRHOQCBJYZDP-UHFFFAOYSA-N
XLogP4.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.53
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

undecyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate
CID 91721420
octyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate
CID 91721417
octadecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729786
octyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729777
tetradecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729783
undecyl 2-[decoxycarbonyl(methyl)amino]propanoate
CID 91737902
pentadecyl 2-[methyl(prop-2-ynoxycarbonyl)amino]propanoate
CID 91716793
decyl 2-[butoxycarbonyl(methyl)amino]propanoate
CID 91722884
decyl 2-[methyl(propoxycarbonyl)amino]propanoate
CID 91718697
octadecyl 2-[methyl(2-methylpropoxycarbonyl)amino]propanoate
CID 91722858
hexyl 2-[3-chloropropoxycarbonyl(methyl)amino]propanoate
CID 91727204
decyl 2-[(3-chloro-2-methylpropoxy)carbonyl-methylamino]propanoate
CID 91731593

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate?
The IUPAC name of dodecyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate (CID 91721421) is dodecyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate.
What is the SMILES notation for dodecyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate?
The canonical SMILES for dodecyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate is CC#CCOC(=O)N(C)C(C)C(=O)OCCCCCCCCCCCC.
What is the InChIKey of dodecyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate?
The InChIKey is RXLRHOQCBJYZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO4/c1-5-7-9-10-11-12-13-14-15-16-18-25-20(23)19(3)22(4)21(24)26-17-8-6-2/h19H,5,7,9-18H2,1-4H3.
What are the key properties of dodecyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate?
dodecyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate has a molecular weight of 367.53 g/mol, XLogP of 4.93, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate is sourced from PubChem (CID 91721421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).