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

C23H43NO4 — CID 91713162

IUPAChexadecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate
SMILESC=CCOC(=O)N(C)CC(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C23H43NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-27-22(25)21-24(3)23(26)28-19-5-2/h5H,2,4,6-21H2,1,3H3
InChIKeyJXSFVUXQEBXUEB-UHFFFAOYSA-N
MW397.60 g/mol
LogP6.27
Rot. Bonds19

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

hexadecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate (PubChem CID 91713162) has the molecular formula C23H43NO4 and a molecular weight of 397.60 g/mol. Its IUPAC name is hexadecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate.

Molecular Properties

Compound Namehexadecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate
PubChem CID91713162
Molecular FormulaC23H43NO4
Molecular Weight397.60 g/mol
Exact Mass397.32
IUPAC Namehexadecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate
SMILESC=CCOC(=O)N(C)CC(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C23H43NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-27-22(25)21-24(3)23(26)28-19-5-2/h5H,2,4,6-21H2,1,3H3
InChIKeyJXSFVUXQEBXUEB-UHFFFAOYSA-N
XLogP6.27
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.60
LogP ≤ 56.27
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 hexadecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate?
The IUPAC name of hexadecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate (CID 91713162) is hexadecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate.
What is the SMILES notation for hexadecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate?
The canonical SMILES for hexadecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate is C=CCOC(=O)N(C)CC(=O)OCCCCCCCCCCCCCCCC.
What is the InChIKey of hexadecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate?
The InChIKey is JXSFVUXQEBXUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-27-22(25)21-24(3)23(26)28-19-5-2/h5H,2,4,6-21H2,1,3H3.
What are the key properties of hexadecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate?
hexadecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate has a molecular weight of 397.60 g/mol, XLogP of 6.27, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate is sourced from PubChem (CID 91713162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).