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

C20H35NO4 — CID 91721420

IUPACundecyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate
SMILESCC#CCOC(=O)N(C)C(C)C(=O)OCCCCCCCCCCC
InChIInChI=1S/C20H35NO4/c1-5-7-9-10-11-12-13-14-15-17-24-19(22)18(3)21(4)20(23)25-16-8-6-2/h18H,5,7,9-17H2,1-4H3
InChIKeyAYMSHITUCNYNNS-UHFFFAOYSA-N
MW353.50 g/mol
LogP4.54
Rot. Bonds13

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

undecyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate (PubChem CID 91721420) has the molecular formula C20H35NO4 and a molecular weight of 353.50 g/mol. Its IUPAC name is undecyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate.

Molecular Properties

Compound Nameundecyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate
PubChem CID91721420
Molecular FormulaC20H35NO4
Molecular Weight353.50 g/mol
Exact Mass353.26
IUPAC Nameundecyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate
SMILESCC#CCOC(=O)N(C)C(C)C(=O)OCCCCCCCCCCC
InChIInChI=1S/C20H35NO4/c1-5-7-9-10-11-12-13-14-15-17-24-19(22)18(3)21(4)20(23)25-16-8-6-2/h18H,5,7,9-17H2,1-4H3
InChIKeyAYMSHITUCNYNNS-UHFFFAOYSA-N
XLogP4.54
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.50
LogP ≤ 54.54
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

octyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate
CID 91721417
dodecyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate
CID 91721421
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 undecyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate?
The IUPAC name of undecyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate (CID 91721420) is undecyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate.
What is the SMILES notation for undecyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate?
The canonical SMILES for undecyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate is CC#CCOC(=O)N(C)C(C)C(=O)OCCCCCCCCCCC.
What is the InChIKey of undecyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate?
The InChIKey is AYMSHITUCNYNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO4/c1-5-7-9-10-11-12-13-14-15-17-24-19(22)18(3)21(4)20(23)25-16-8-6-2/h18H,5,7,9-17H2,1-4H3.
What are the key properties of undecyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate?
undecyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate has a molecular weight of 353.50 g/mol, XLogP of 4.54, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate is sourced from PubChem (CID 91721420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).