octyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]acetyl]amino]acetate

C18H32N2O5 — CID 6422721

IUPACoctyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]acetyl]amino]acetate
SMILESC=CCOC(=O)N(C)CC(=O)N(C)CC(=O)OCCCCCCCC
InChIInChI=1S/C18H32N2O5/c1-5-7-8-9-10-11-13-24-17(22)15-19(3)16(21)14-20(4)18(23)25-12-6-2/h6H,2,5,7-15H2,1,3-4H3
InChIKeyWRNNPKDVADPDOU-UHFFFAOYSA-N
MW356.46 g/mol
LogP2.60
Rot. Bonds13

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

octyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]acetyl]amino]acetate (PubChem CID 6422721) has the molecular formula C18H32N2O5 and a molecular weight of 356.46 g/mol. Its IUPAC name is octyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]acetyl]amino]acetate.

Molecular Properties

Compound Nameoctyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]acetyl]amino]acetate
PubChem CID6422721
Molecular FormulaC18H32N2O5
Molecular Weight356.46 g/mol
Exact Mass356.23
IUPAC Nameoctyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]acetyl]amino]acetate
SMILESC=CCOC(=O)N(C)CC(=O)N(C)CC(=O)OCCCCCCCC
InChIInChI=1S/C18H32N2O5/c1-5-7-8-9-10-11-13-24-17(22)15-19(3)16(21)14-20(4)18(23)25-12-6-2/h6H,2,5,7-15H2,1,3-4H3
InChIKeyWRNNPKDVADPDOU-UHFFFAOYSA-N
XLogP2.60
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 octyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]acetyl]amino]acetate?
The IUPAC name of octyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]acetyl]amino]acetate (CID 6422721) is octyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]acetyl]amino]acetate.
What is the SMILES notation for octyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]acetyl]amino]acetate?
The canonical SMILES for octyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]acetyl]amino]acetate is C=CCOC(=O)N(C)CC(=O)N(C)CC(=O)OCCCCCCCC.
What is the InChIKey of octyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]acetyl]amino]acetate?
The InChIKey is WRNNPKDVADPDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O5/c1-5-7-8-9-10-11-13-24-17(22)15-19(3)16(21)14-20(4)18(23)25-12-6-2/h6H,2,5,7-15H2,1,3-4H3.
What are the key properties of octyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]acetyl]amino]acetate?
octyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]acetyl]amino]acetate has a molecular weight of 356.46 g/mol, XLogP of 2.60, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]acetyl]amino]acetate is sourced from PubChem (CID 6422721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).