[2-(4-oxopentoxy)-3-(propylcarbamoyloxy)propyl] N-(3-methylbutyl)carbamate

C18H34N2O6 — CID 121263453

IUPAC[2-(4-oxopentoxy)-3-(propylcarbamoyloxy)propyl] N-(3-methylbutyl)carbamate
SMILESCCCNC(=O)OCC(COC(=O)NCCC(C)C)OCCCC(C)=O
InChIInChI=1S/C18H34N2O6/c1-5-9-19-17(22)25-12-16(24-11-6-7-15(4)21)13-26-18(23)20-10-8-14(2)3/h14,16H,5-13H2,1-4H3,(H,19,22)(H,20,23)
InChIKeyGYZILIMELVZIQS-UHFFFAOYSA-N
MW374.48 g/mol
LogP2.65
Rot. Bonds14

About [2-(4-oxopentoxy)-3-(propylcarbamoyloxy)propyl] N-(3-methylbutyl)carbamate

[2-(4-oxopentoxy)-3-(propylcarbamoyloxy)propyl] N-(3-methylbutyl)carbamate (PubChem CID 121263453) has the molecular formula C18H34N2O6 and a molecular weight of 374.48 g/mol. Its IUPAC name is [2-(4-oxopentoxy)-3-(propylcarbamoyloxy)propyl] N-(3-methylbutyl)carbamate.

Molecular Properties

Compound Name[2-(4-oxopentoxy)-3-(propylcarbamoyloxy)propyl] N-(3-methylbutyl)carbamate
PubChem CID121263453
Molecular FormulaC18H34N2O6
Molecular Weight374.48 g/mol
Exact Mass374.24
IUPAC Name[2-(4-oxopentoxy)-3-(propylcarbamoyloxy)propyl] N-(3-methylbutyl)carbamate
SMILESCCCNC(=O)OCC(COC(=O)NCCC(C)C)OCCCC(C)=O
InChIInChI=1S/C18H34N2O6/c1-5-9-19-17(22)25-12-16(24-11-6-7-15(4)21)13-26-18(23)20-10-8-14(2)3/h14,16H,5-13H2,1-4H3,(H,19,22)(H,20,23)
InChIKeyGYZILIMELVZIQS-UHFFFAOYSA-N
XLogP2.65
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 [2-(4-oxopentoxy)-3-(propylcarbamoyloxy)propyl] N-(3-methylbutyl)carbamate?
The IUPAC name of [2-(4-oxopentoxy)-3-(propylcarbamoyloxy)propyl] N-(3-methylbutyl)carbamate (CID 121263453) is [2-(4-oxopentoxy)-3-(propylcarbamoyloxy)propyl] N-(3-methylbutyl)carbamate.
What is the SMILES notation for [2-(4-oxopentoxy)-3-(propylcarbamoyloxy)propyl] N-(3-methylbutyl)carbamate?
The canonical SMILES for [2-(4-oxopentoxy)-3-(propylcarbamoyloxy)propyl] N-(3-methylbutyl)carbamate is CCCNC(=O)OCC(COC(=O)NCCC(C)C)OCCCC(C)=O.
What is the InChIKey of [2-(4-oxopentoxy)-3-(propylcarbamoyloxy)propyl] N-(3-methylbutyl)carbamate?
The InChIKey is GYZILIMELVZIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O6/c1-5-9-19-17(22)25-12-16(24-11-6-7-15(4)21)13-26-18(23)20-10-8-14(2)3/h14,16H,5-13H2,1-4H3,(H,19,22)(H,20,23).
What are the key properties of [2-(4-oxopentoxy)-3-(propylcarbamoyloxy)propyl] N-(3-methylbutyl)carbamate?
[2-(4-oxopentoxy)-3-(propylcarbamoyloxy)propyl] N-(3-methylbutyl)carbamate has a molecular weight of 374.48 g/mol, XLogP of 2.65, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-oxopentoxy)-3-(propylcarbamoyloxy)propyl] N-(3-methylbutyl)carbamate is sourced from PubChem (CID 121263453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).