[3-(3-methoxypropylcarbamoyloxy)-2-(4-oxopentoxy)propyl] N-(3-methoxypropyl)carbamate

C18H34N2O8 — CID 59356245

IUPAC[3-(3-methoxypropylcarbamoyloxy)-2-(4-oxopentoxy)propyl] N-(3-methoxypropyl)carbamate
SMILESCOCCCNC(=O)OCC(COC(=O)NCCCOC)OCCCC(C)=O
InChIInChI=1S/C18H34N2O8/c1-15(21)7-4-12-26-16(13-27-17(22)19-8-5-10-24-2)14-28-18(23)20-9-6-11-25-3/h16H,4-14H2,1-3H3,(H,19,22)(H,20,23)
InChIKeyJCKBWOKOLQEFRP-UHFFFAOYSA-N
MW406.48 g/mol
LogP1.27
Rot. Bonds17

About [3-(3-methoxypropylcarbamoyloxy)-2-(4-oxopentoxy)propyl] N-(3-methoxypropyl)carbamate

[3-(3-methoxypropylcarbamoyloxy)-2-(4-oxopentoxy)propyl] N-(3-methoxypropyl)carbamate (PubChem CID 59356245) has the molecular formula C18H34N2O8 and a molecular weight of 406.48 g/mol. Its IUPAC name is [3-(3-methoxypropylcarbamoyloxy)-2-(4-oxopentoxy)propyl] N-(3-methoxypropyl)carbamate.

Molecular Properties

Compound Name[3-(3-methoxypropylcarbamoyloxy)-2-(4-oxopentoxy)propyl] N-(3-methoxypropyl)carbamate
PubChem CID59356245
Molecular FormulaC18H34N2O8
Molecular Weight406.48 g/mol
Exact Mass406.23
IUPAC Name[3-(3-methoxypropylcarbamoyloxy)-2-(4-oxopentoxy)propyl] N-(3-methoxypropyl)carbamate
SMILESCOCCCNC(=O)OCC(COC(=O)NCCCOC)OCCCC(C)=O
InChIInChI=1S/C18H34N2O8/c1-15(21)7-4-12-26-16(13-27-17(22)19-8-5-10-24-2)14-28-18(23)20-9-6-11-25-3/h16H,4-14H2,1-3H3,(H,19,22)(H,20,23)
InChIKeyJCKBWOKOLQEFRP-UHFFFAOYSA-N
XLogP1.27
TPSA121.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 [3-(3-methoxypropylcarbamoyloxy)-2-(4-oxopentoxy)propyl] N-(3-methoxypropyl)carbamate?
The IUPAC name of [3-(3-methoxypropylcarbamoyloxy)-2-(4-oxopentoxy)propyl] N-(3-methoxypropyl)carbamate (CID 59356245) is [3-(3-methoxypropylcarbamoyloxy)-2-(4-oxopentoxy)propyl] N-(3-methoxypropyl)carbamate.
What is the SMILES notation for [3-(3-methoxypropylcarbamoyloxy)-2-(4-oxopentoxy)propyl] N-(3-methoxypropyl)carbamate?
The canonical SMILES for [3-(3-methoxypropylcarbamoyloxy)-2-(4-oxopentoxy)propyl] N-(3-methoxypropyl)carbamate is COCCCNC(=O)OCC(COC(=O)NCCCOC)OCCCC(C)=O.
What is the InChIKey of [3-(3-methoxypropylcarbamoyloxy)-2-(4-oxopentoxy)propyl] N-(3-methoxypropyl)carbamate?
The InChIKey is JCKBWOKOLQEFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O8/c1-15(21)7-4-12-26-16(13-27-17(22)19-8-5-10-24-2)14-28-18(23)20-9-6-11-25-3/h16H,4-14H2,1-3H3,(H,19,22)(H,20,23).
What are the key properties of [3-(3-methoxypropylcarbamoyloxy)-2-(4-oxopentoxy)propyl] N-(3-methoxypropyl)carbamate?
[3-(3-methoxypropylcarbamoyloxy)-2-(4-oxopentoxy)propyl] N-(3-methoxypropyl)carbamate has a molecular weight of 406.48 g/mol, XLogP of 1.27, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxypropylcarbamoyloxy)-2-(4-oxopentoxy)propyl] N-(3-methoxypropyl)carbamate is sourced from PubChem (CID 59356245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).