dodecyl N-[(E)-2-(dodecoxycarbonylamino)ethenyl]carbamate

C28H54N2O4 — CID 3033556

IUPACdodecyl N-[(E)-2-(dodecoxycarbonylamino)ethenyl]carbamate
SMILESCCCCCCCCCCCCOC(=O)N/C=C/NC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C28H54N2O4/c1-3-5-7-9-11-13-15-17-19-21-25-33-27(31)29-23-24-30-28(32)34-26-22-20-18-16-14-12-10-8-6-4-2/h23-24H,3-22,25-26H2,1-2H3,(H,29,31)(H,30,32)/b24-23+
InChIKeyQCWNNMTYLOAEEC-WCWDXBQESA-N
MW482.75 g/mol
LogP8.75
Rot. Bonds24

About dodecyl N-[(E)-2-(dodecoxycarbonylamino)ethenyl]carbamate

dodecyl N-[(E)-2-(dodecoxycarbonylamino)ethenyl]carbamate (PubChem CID 3033556) has the molecular formula C28H54N2O4 and a molecular weight of 482.75 g/mol. Its IUPAC name is dodecyl N-[(E)-2-(dodecoxycarbonylamino)ethenyl]carbamate.

Molecular Properties

Compound Namedodecyl N-[(E)-2-(dodecoxycarbonylamino)ethenyl]carbamate
PubChem CID3033556
Molecular FormulaC28H54N2O4
Molecular Weight482.75 g/mol
Exact Mass482.41
IUPAC Namedodecyl N-[(E)-2-(dodecoxycarbonylamino)ethenyl]carbamate
SMILESCCCCCCCCCCCCOC(=O)N/C=C/NC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C28H54N2O4/c1-3-5-7-9-11-13-15-17-19-21-25-33-27(31)29-23-24-30-28(32)34-26-22-20-18-16-14-12-10-8-6-4-2/h23-24H,3-22,25-26H2,1-2H3,(H,29,31)(H,30,32)/b24-23+
InChIKeyQCWNNMTYLOAEEC-WCWDXBQESA-N
XLogP8.75
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.75
LogP ≤ 58.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexyl N-formylcarbamate
CID 175274354
henicosyl N-aminocarbamate
CID 174861039
octyl N-aminocarbamate
CID 129323256
pentyl N-(pentoxycarbonylamino)carbamate
CID 71445161
butyl N-[(1E)-buta-1,3-dienyl]carbamate
CID 89306450
pentyl N-[(E,4E)-4-(methylhydrazinylidene)but-1-enyl]carbamate
CID 143646639
undecyl N-octylcarbamate
CID 168918698
methyl N-hexoxycarbonylcarbamate
CID 153299552
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
tetradecyl N-(hydroxymethyl)carbamate
CID 71348472
hexyl N-tetradecylcarbamate
CID 91739120
dodecoxycarbonylcarbamic acid
CID 19778443

Frequently Asked Questions

What is the IUPAC name of dodecyl N-[(E)-2-(dodecoxycarbonylamino)ethenyl]carbamate?
The IUPAC name of dodecyl N-[(E)-2-(dodecoxycarbonylamino)ethenyl]carbamate (CID 3033556) is dodecyl N-[(E)-2-(dodecoxycarbonylamino)ethenyl]carbamate.
What is the SMILES notation for dodecyl N-[(E)-2-(dodecoxycarbonylamino)ethenyl]carbamate?
The canonical SMILES for dodecyl N-[(E)-2-(dodecoxycarbonylamino)ethenyl]carbamate is CCCCCCCCCCCCOC(=O)N/C=C/NC(=O)OCCCCCCCCCCCC.
What is the InChIKey of dodecyl N-[(E)-2-(dodecoxycarbonylamino)ethenyl]carbamate?
The InChIKey is QCWNNMTYLOAEEC-WCWDXBQESA-N. The full InChI is InChI=1S/C28H54N2O4/c1-3-5-7-9-11-13-15-17-19-21-25-33-27(31)29-23-24-30-28(32)34-26-22-20-18-16-14-12-10-8-6-4-2/h23-24H,3-22,25-26H2,1-2H3,(H,29,31)(H,30,32)/b24-23+.
What are the key properties of dodecyl N-[(E)-2-(dodecoxycarbonylamino)ethenyl]carbamate?
dodecyl N-[(E)-2-(dodecoxycarbonylamino)ethenyl]carbamate has a molecular weight of 482.75 g/mol, XLogP of 8.75, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl N-[(E)-2-(dodecoxycarbonylamino)ethenyl]carbamate is sourced from PubChem (CID 3033556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).