undecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate

C18H33NO4 — CID 91713159

IUPACundecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate
SMILESC=CCOC(=O)N(C)CC(=O)OCCCCCCCCCCC
InChIInChI=1S/C18H33NO4/c1-4-6-7-8-9-10-11-12-13-15-22-17(20)16-19(3)18(21)23-14-5-2/h5H,2,4,6-16H2,1,3H3
InChIKeyTXDRUHURSAJNCA-UHFFFAOYSA-N
MW327.47 g/mol
LogP4.31
Rot. Bonds14

About undecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate

undecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate (PubChem CID 91713159) has the molecular formula C18H33NO4 and a molecular weight of 327.47 g/mol. Its IUPAC name is undecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate.

Molecular Properties

Compound Nameundecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate
PubChem CID91713159
Molecular FormulaC18H33NO4
Molecular Weight327.47 g/mol
Exact Mass327.24
IUPAC Nameundecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate
SMILESC=CCOC(=O)N(C)CC(=O)OCCCCCCCCCCC
InChIInChI=1S/C18H33NO4/c1-4-6-7-8-9-10-11-12-13-15-22-17(20)16-19(3)18(21)23-14-5-2/h5H,2,4,6-16H2,1,3H3
InChIKeyTXDRUHURSAJNCA-UHFFFAOYSA-N
XLogP4.31
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of undecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate?
The IUPAC name of undecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate (CID 91713159) is undecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate.
What is the SMILES notation for undecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate?
The canonical SMILES for undecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate is C=CCOC(=O)N(C)CC(=O)OCCCCCCCCCCC.
What is the InChIKey of undecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate?
The InChIKey is TXDRUHURSAJNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO4/c1-4-6-7-8-9-10-11-12-13-15-22-17(20)16-19(3)18(21)23-14-5-2/h5H,2,4,6-16H2,1,3H3.
What are the key properties of undecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate?
undecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate has a molecular weight of 327.47 g/mol, XLogP of 4.31, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate is sourced from PubChem (CID 91713159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).