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

C25H47NO4 — CID 91713164

IUPACoctadecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate
SMILESC=CCOC(=O)N(C)CC(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C25H47NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-29-24(27)23-26(3)25(28)30-21-5-2/h5H,2,4,6-23H2,1,3H3
InChIKeySPLCOMITFUNDHO-UHFFFAOYSA-N
MW425.65 g/mol
LogP7.05
Rot. Bonds21

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

octadecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate (PubChem CID 91713164) has the molecular formula C25H47NO4 and a molecular weight of 425.65 g/mol. Its IUPAC name is octadecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate.

Molecular Properties

Compound Nameoctadecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate
PubChem CID91713164
Molecular FormulaC25H47NO4
Molecular Weight425.65 g/mol
Exact Mass425.35
IUPAC Nameoctadecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate
SMILESC=CCOC(=O)N(C)CC(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C25H47NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-29-24(27)23-26(3)25(28)30-21-5-2/h5H,2,4,6-23H2,1,3H3
InChIKeySPLCOMITFUNDHO-UHFFFAOYSA-N
XLogP7.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.65
LogP ≤ 57.05
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 octadecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate?
The IUPAC name of octadecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate (CID 91713164) is octadecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate.
What is the SMILES notation for octadecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate?
The canonical SMILES for octadecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate is C=CCOC(=O)N(C)CC(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of octadecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate?
The InChIKey is SPLCOMITFUNDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-29-24(27)23-26(3)25(28)30-21-5-2/h5H,2,4,6-23H2,1,3H3.
What are the key properties of octadecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate?
octadecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate has a molecular weight of 425.65 g/mol, XLogP of 7.05, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate is sourced from PubChem (CID 91713164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).