(2-oxo-1,3-dioxolan-4-yl)methyl N,N-dioctylcarbamate

C21H39NO5 — CID 66882543

IUPAC(2-oxo-1,3-dioxolan-4-yl)methyl N,N-dioctylcarbamate
SMILESCCCCCCCCN(CCCCCCCC)C(=O)OCC1COC(=O)O1
InChIInChI=1S/C21H39NO5/c1-3-5-7-9-11-13-15-22(16-14-12-10-8-6-4-2)20(23)25-17-19-18-26-21(24)27-19/h19H,3-18H2,1-2H3
InChIKeyAZPUOCZFXWAHMK-UHFFFAOYSA-N
MW385.55 g/mol
LogP5.68
Rot. Bonds16

About (2-oxo-1,3-dioxolan-4-yl)methyl N,N-dioctylcarbamate

(2-oxo-1,3-dioxolan-4-yl)methyl N,N-dioctylcarbamate (PubChem CID 66882543) has the molecular formula C21H39NO5 and a molecular weight of 385.55 g/mol. Its IUPAC name is (2-oxo-1,3-dioxolan-4-yl)methyl N,N-dioctylcarbamate.

Molecular Properties

Compound Name(2-oxo-1,3-dioxolan-4-yl)methyl N,N-dioctylcarbamate
PubChem CID66882543
Molecular FormulaC21H39NO5
Molecular Weight385.55 g/mol
Exact Mass385.28
IUPAC Name(2-oxo-1,3-dioxolan-4-yl)methyl N,N-dioctylcarbamate
SMILESCCCCCCCCN(CCCCCCCC)C(=O)OCC1COC(=O)O1
InChIInChI=1S/C21H39NO5/c1-3-5-7-9-11-13-15-22(16-14-12-10-8-6-4-2)20(23)25-17-19-18-26-21(24)27-19/h19H,3-18H2,1-2H3
InChIKeyAZPUOCZFXWAHMK-UHFFFAOYSA-N
XLogP5.68
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.55
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl dodecanoate
CID 10334978
bis[(2-oxo-1,3-dioxolan-4-yl)methyl] pentanedioate
CID 59449201
(2-oxo-1,3-dioxolan-4-yl)methyl 3-(butylamino)propanoate
CID 102112461
(4S)-4-octyl-1,3-dioxolan-2-one
CID 129382353
4-octadecyl-1,3-dioxolan-2-one
CID 139653097
(4R)-4-hexyl-1,3-dioxolan-2-one
CID 15403459
(2-oxo-1,3-dioxolan-4-yl)methoxycarbonyl propanoate
CID 150514849
ethyl N,N-didodecylcarbamate
CID 70629624
ethyl N-[6-[ethoxycarbonyl(octyl)amino]hexyl]-N-octylcarbamate
CID 23053337
ethyl N,N-di(heptadecyl)carbamate
CID 70629745
sodium;oxiran-2-ylmethyl 2-ethylhexanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate;iodide
CID 158205489
(2-oxo-1,3-dioxolan-4-yl)methyl 2-methoxyacetate
CID 14765868

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1,3-dioxolan-4-yl)methyl N,N-dioctylcarbamate?
The IUPAC name of (2-oxo-1,3-dioxolan-4-yl)methyl N,N-dioctylcarbamate (CID 66882543) is (2-oxo-1,3-dioxolan-4-yl)methyl N,N-dioctylcarbamate.
What is the SMILES notation for (2-oxo-1,3-dioxolan-4-yl)methyl N,N-dioctylcarbamate?
The canonical SMILES for (2-oxo-1,3-dioxolan-4-yl)methyl N,N-dioctylcarbamate is CCCCCCCCN(CCCCCCCC)C(=O)OCC1COC(=O)O1.
What is the InChIKey of (2-oxo-1,3-dioxolan-4-yl)methyl N,N-dioctylcarbamate?
The InChIKey is AZPUOCZFXWAHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO5/c1-3-5-7-9-11-13-15-22(16-14-12-10-8-6-4-2)20(23)25-17-19-18-26-21(24)27-19/h19H,3-18H2,1-2H3.
What are the key properties of (2-oxo-1,3-dioxolan-4-yl)methyl N,N-dioctylcarbamate?
(2-oxo-1,3-dioxolan-4-yl)methyl N,N-dioctylcarbamate has a molecular weight of 385.55 g/mol, XLogP of 5.68, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,3-dioxolan-4-yl)methyl N,N-dioctylcarbamate is sourced from PubChem (CID 66882543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).