pentyl 2-[hexoxycarbonyl(methyl)amino]propanoate

C16H31NO4 — CID 91729774

IUPACpentyl 2-[hexoxycarbonyl(methyl)amino]propanoate
SMILESCCCCCCOC(=O)N(C)C(C)C(=O)OCCCCC
InChIInChI=1S/C16H31NO4/c1-5-7-9-11-13-21-16(19)17(4)14(3)15(18)20-12-10-8-6-2/h14H,5-13H2,1-4H3
InChIKeyOORIDIVDADVNAD-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.76
Rot. Bonds11

About pentyl 2-[hexoxycarbonyl(methyl)amino]propanoate

pentyl 2-[hexoxycarbonyl(methyl)amino]propanoate (PubChem CID 91729774) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is pentyl 2-[hexoxycarbonyl(methyl)amino]propanoate.

Molecular Properties

Compound Namepentyl 2-[hexoxycarbonyl(methyl)amino]propanoate
PubChem CID91729774
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Namepentyl 2-[hexoxycarbonyl(methyl)amino]propanoate
SMILESCCCCCCOC(=O)N(C)C(C)C(=O)OCCCCC
InChIInChI=1S/C16H31NO4/c1-5-7-9-11-13-21-16(19)17(4)14(3)15(18)20-12-10-8-6-2/h14H,5-13H2,1-4H3
InChIKeyOORIDIVDADVNAD-UHFFFAOYSA-N
XLogP3.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentyl 2-[hexoxycarbonyl(methyl)amino]propanoate?
The IUPAC name of pentyl 2-[hexoxycarbonyl(methyl)amino]propanoate (CID 91729774) is pentyl 2-[hexoxycarbonyl(methyl)amino]propanoate.
What is the SMILES notation for pentyl 2-[hexoxycarbonyl(methyl)amino]propanoate?
The canonical SMILES for pentyl 2-[hexoxycarbonyl(methyl)amino]propanoate is CCCCCCOC(=O)N(C)C(C)C(=O)OCCCCC.
What is the InChIKey of pentyl 2-[hexoxycarbonyl(methyl)amino]propanoate?
The InChIKey is OORIDIVDADVNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO4/c1-5-7-9-11-13-21-16(19)17(4)14(3)15(18)20-12-10-8-6-2/h14H,5-13H2,1-4H3.
What are the key properties of pentyl 2-[hexoxycarbonyl(methyl)amino]propanoate?
pentyl 2-[hexoxycarbonyl(methyl)amino]propanoate has a molecular weight of 301.43 g/mol, XLogP of 3.76, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[hexoxycarbonyl(methyl)amino]propanoate is sourced from PubChem (CID 91729774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).