[5-(2,4-dioxooxolan-3-ylidene)-2-(dodecylcarbamoyloxy)-5-hydroxypentyl] N-dodecylcarbamate

C35H62N2O8 — CID 67726386

IUPAC[5-(2,4-dioxooxolan-3-ylidene)-2-(dodecylcarbamoyloxy)-5-hydroxypentyl] N-dodecylcarbamate
SMILESCCCCCCCCCCCCNC(=O)OCC(CCC(O)=C1C(=O)COC1=O)OC(=O)NCCCCCCCCCCCC
InChIInChI=1S/C35H62N2O8/c1-3-5-7-9-11-13-15-17-19-21-25-36-34(41)44-27-29(23-24-30(38)32-31(39)28-43-33(32)40)45-35(42)37-26-22-20-18-16-14-12-10-8-6-4-2/h29,38H,3-28H2,1-2H3,(H,36,41)(H,37,42)
InChIKeyAUKLWPCFWKBYBV-UHFFFAOYSA-N
MW638.89 g/mol
LogP8.37
Rot. Bonds28

About [5-(2,4-dioxooxolan-3-ylidene)-2-(dodecylcarbamoyloxy)-5-hydroxypentyl] N-dodecylcarbamate

[5-(2,4-dioxooxolan-3-ylidene)-2-(dodecylcarbamoyloxy)-5-hydroxypentyl] N-dodecylcarbamate (PubChem CID 67726386) has the molecular formula C35H62N2O8 and a molecular weight of 638.89 g/mol. Its IUPAC name is [5-(2,4-dioxooxolan-3-ylidene)-2-(dodecylcarbamoyloxy)-5-hydroxypentyl] N-dodecylcarbamate.

Molecular Properties

Compound Name[5-(2,4-dioxooxolan-3-ylidene)-2-(dodecylcarbamoyloxy)-5-hydroxypentyl] N-dodecylcarbamate
PubChem CID67726386
Molecular FormulaC35H62N2O8
Molecular Weight638.89 g/mol
Exact Mass638.45
IUPAC Name[5-(2,4-dioxooxolan-3-ylidene)-2-(dodecylcarbamoyloxy)-5-hydroxypentyl] N-dodecylcarbamate
SMILESCCCCCCCCCCCCNC(=O)OCC(CCC(O)=C1C(=O)COC1=O)OC(=O)NCCCCCCCCCCCC
InChIInChI=1S/C35H62N2O8/c1-3-5-7-9-11-13-15-17-19-21-25-36-34(41)44-27-29(23-24-30(38)32-31(39)28-43-33(32)40)45-35(42)37-26-22-20-18-16-14-12-10-8-6-4-2/h29,38H,3-28H2,1-2H3,(H,36,41)(H,37,42)
InChIKeyAUKLWPCFWKBYBV-UHFFFAOYSA-N
XLogP8.37
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.89
LogP ≤ 58.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze [5-(2,4-dioxooxolan-3-ylidene)-2-(dodecylcarbamoyloxy)-5-hydroxypentyl] N-dodecylcarbamate with MolForge

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Related Compounds

[2-(butylcarbamoyloxy)-3-ethoxypropyl] N-butylcarbamate
CID 59499826
[1-methoxy-3-(octylcarbamoyloxy)propan-2-yl] octanoate
CID 71455315
carboxymethyl-[2-[[2-methoxy-3-(octadecylcarbamoyloxy)propoxy]carbonylamino]ethyl]-dimethylazanium
CID 19829293
[2-[6-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]hexylcarbamoyloxy]-5-methylhex-5-enyl] 2-methylprop-2-enoate
CID 59729865
8-O-heptadecan-9-yl 1-O-[3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]-2-methylpropyl] octanedioate
CID 177257183
[5-methyl-6-(tetradecylcarbamoyloxy)hexyl] N-tetradecylcarbamate
CID 58283700
[(2S)-1-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]butan-2-yl] hexadecanoate
CID 70839932
[(2R)-1-amino-1-oxopropan-2-yl] N-decylcarbamate
CID 129383287
3-[2-hydroxy-3-(octadecylcarbamoyloxy)propyl]sulfanylpropanoic acid
CID 22418622
[2-methoxycarbonyloxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate iodide
CID 19779800
[(2S)-2-methoxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate
CID 67882206
[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-heptylcarbamate
CID 146328207

Frequently Asked Questions

What is the IUPAC name of [5-(2,4-dioxooxolan-3-ylidene)-2-(dodecylcarbamoyloxy)-5-hydroxypentyl] N-dodecylcarbamate?
The IUPAC name of [5-(2,4-dioxooxolan-3-ylidene)-2-(dodecylcarbamoyloxy)-5-hydroxypentyl] N-dodecylcarbamate (CID 67726386) is [5-(2,4-dioxooxolan-3-ylidene)-2-(dodecylcarbamoyloxy)-5-hydroxypentyl] N-dodecylcarbamate.
What is the SMILES notation for [5-(2,4-dioxooxolan-3-ylidene)-2-(dodecylcarbamoyloxy)-5-hydroxypentyl] N-dodecylcarbamate?
The canonical SMILES for [5-(2,4-dioxooxolan-3-ylidene)-2-(dodecylcarbamoyloxy)-5-hydroxypentyl] N-dodecylcarbamate is CCCCCCCCCCCCNC(=O)OCC(CCC(O)=C1C(=O)COC1=O)OC(=O)NCCCCCCCCCCCC.
What is the InChIKey of [5-(2,4-dioxooxolan-3-ylidene)-2-(dodecylcarbamoyloxy)-5-hydroxypentyl] N-dodecylcarbamate?
The InChIKey is AUKLWPCFWKBYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H62N2O8/c1-3-5-7-9-11-13-15-17-19-21-25-36-34(41)44-27-29(23-24-30(38)32-31(39)28-43-33(32)40)45-35(42)37-26-22-20-18-16-14-12-10-8-6-4-2/h29,38H,3-28H2,1-2H3,(H,36,41)(H,37,42).
What are the key properties of [5-(2,4-dioxooxolan-3-ylidene)-2-(dodecylcarbamoyloxy)-5-hydroxypentyl] N-dodecylcarbamate?
[5-(2,4-dioxooxolan-3-ylidene)-2-(dodecylcarbamoyloxy)-5-hydroxypentyl] N-dodecylcarbamate has a molecular weight of 638.89 g/mol, XLogP of 8.37, 28 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,4-dioxooxolan-3-ylidene)-2-(dodecylcarbamoyloxy)-5-hydroxypentyl] N-dodecylcarbamate is sourced from PubChem (CID 67726386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).