octadecyl 2-[hexoxycarbonyl(methyl)amino]propanoate

C29H57NO4 — CID 91729786

IUPACoctadecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(C)N(C)C(=O)OCCCCCC
InChIInChI=1S/C29H57NO4/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-25-33-28(31)27(3)30(4)29(32)34-26-23-10-8-6-2/h27H,5-26H2,1-4H3
InChIKeyURGKDINXBVFYKJ-UHFFFAOYSA-N
MW483.78 g/mol
LogP8.83
Rot. Bonds24

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

octadecyl 2-[hexoxycarbonyl(methyl)amino]propanoate (PubChem CID 91729786) has the molecular formula C29H57NO4 and a molecular weight of 483.78 g/mol. Its IUPAC name is octadecyl 2-[hexoxycarbonyl(methyl)amino]propanoate.

Molecular Properties

Compound Nameoctadecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
PubChem CID91729786
Molecular FormulaC29H57NO4
Molecular Weight483.78 g/mol
Exact Mass483.43
IUPAC Nameoctadecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(C)N(C)C(=O)OCCCCCC
InChIInChI=1S/C29H57NO4/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-25-33-28(31)27(3)30(4)29(32)34-26-23-10-8-6-2/h27H,5-26H2,1-4H3
InChIKeyURGKDINXBVFYKJ-UHFFFAOYSA-N
XLogP8.83
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.78
LogP ≤ 58.83
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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Related Compounds

octyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729777
tetradecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729783
undecyl 2-[decoxycarbonyl(methyl)amino]propanoate
CID 91737902
decyl 2-[butoxycarbonyl(methyl)amino]propanoate
CID 91722884
decyl 2-[methyl(propoxycarbonyl)amino]propanoate
CID 91718697
hexyl 2-[3-chloropropoxycarbonyl(methyl)amino]propanoate
CID 91727204
octadecyl 2-[methyl(2-methylpropoxycarbonyl)amino]propanoate
CID 91722858
pentyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]propanoyl]amino]propanoate
CID 91718545
tetradecyl 2-[methyl(prop-2-enoxycarbonyl)amino]propanoate
CID 91717715
hexadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]propanoate
CID 91725916
pentadecyl 2-[methyl(prop-2-ynoxycarbonyl)amino]propanoate
CID 91716793
decyl 2-[(3-chloro-2-methylpropoxy)carbonyl-methylamino]propanoate
CID 91731593

Frequently Asked Questions

What is the IUPAC name of octadecyl 2-[hexoxycarbonyl(methyl)amino]propanoate?
The IUPAC name of octadecyl 2-[hexoxycarbonyl(methyl)amino]propanoate (CID 91729786) is octadecyl 2-[hexoxycarbonyl(methyl)amino]propanoate.
What is the SMILES notation for octadecyl 2-[hexoxycarbonyl(methyl)amino]propanoate?
The canonical SMILES for octadecyl 2-[hexoxycarbonyl(methyl)amino]propanoate is CCCCCCCCCCCCCCCCCCOC(=O)C(C)N(C)C(=O)OCCCCCC.
What is the InChIKey of octadecyl 2-[hexoxycarbonyl(methyl)amino]propanoate?
The InChIKey is URGKDINXBVFYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H57NO4/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-25-33-28(31)27(3)30(4)29(32)34-26-23-10-8-6-2/h27H,5-26H2,1-4H3.
What are the key properties of octadecyl 2-[hexoxycarbonyl(methyl)amino]propanoate?
octadecyl 2-[hexoxycarbonyl(methyl)amino]propanoate has a molecular weight of 483.78 g/mol, XLogP of 8.83, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-[hexoxycarbonyl(methyl)amino]propanoate is sourced from PubChem (CID 91729786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).