[(E)-16-(phenylcarbamoyloxy)hexadec-8-enyl] N-phenylcarbamate

C30H42N2O4 — CID 134983552

IUPAC[(E)-16-(phenylcarbamoyloxy)hexadec-8-enyl] N-phenylcarbamate
SMILESO=C(Nc1ccccc1)OCCCCCCC/C=C/CCCCCCCOC(=O)Nc1ccccc1
InChIInChI=1S/C30H42N2O4/c33-29(31-27-21-15-13-16-22-27)35-25-19-11-9-7-5-3-1-2-4-6-8-10-12-20-26-36-30(34)32-28-23-17-14-18-24-28/h1-2,13-18,21-24H,3-12,19-20,25-26H2,(H,31,33)(H,32,34)/b2-1+
InChIKeyZRSIQLIYIDTTLX-OWOJBTEDSA-N
MW494.68 g/mol
LogP8.72
Rot. Bonds18

About [(E)-16-(phenylcarbamoyloxy)hexadec-8-enyl] N-phenylcarbamate

[(E)-16-(phenylcarbamoyloxy)hexadec-8-enyl] N-phenylcarbamate (PubChem CID 134983552) has the molecular formula C30H42N2O4 and a molecular weight of 494.68 g/mol. Its IUPAC name is [(E)-16-(phenylcarbamoyloxy)hexadec-8-enyl] N-phenylcarbamate.

Molecular Properties

Compound Name[(E)-16-(phenylcarbamoyloxy)hexadec-8-enyl] N-phenylcarbamate
PubChem CID134983552
Molecular FormulaC30H42N2O4
Molecular Weight494.68 g/mol
Exact Mass494.31
IUPAC Name[(E)-16-(phenylcarbamoyloxy)hexadec-8-enyl] N-phenylcarbamate
SMILESO=C(Nc1ccccc1)OCCCCCCC/C=C/CCCCCCCOC(=O)Nc1ccccc1
InChIInChI=1S/C30H42N2O4/c33-29(31-27-21-15-13-16-22-27)35-25-19-11-9-7-5-3-1-2-4-6-8-10-12-20-26-36-30(34)32-28-23-17-14-18-24-28/h1-2,13-18,21-24H,3-12,19-20,25-26H2,(H,31,33)(H,32,34)/b2-1+
InChIKeyZRSIQLIYIDTTLX-OWOJBTEDSA-N
XLogP8.72
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 58.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzene;5-carbamoyloxypentyl N-phenylcarbamate
CID 157392925
dodecyl N-phenylcarbamate
CID 521818
methyl 13-(phenylcarbamoyloxy)tridecanoate
CID 4152739
2-[2-(phenylcarbamoyloxy)ethoxy]ethyl N-phenylcarbamate
CID 4644419
(7-phenyl-7-pyridin-3-ylhept-6-enyl) N-phenylcarbamate
CID 54017112
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
2-(phenylcarbamoylsulfanyl)ethyl N-phenylcarbamate
CID 58663822
8-(phenylcarbamoyloxy)octa-3,5-diynyl N-phenylcarbamate
CID 15528686
20-oxoicos-10-enyl benzoate
CID 168984683
2-(4-anilino-4-oxobutyl)sulfanylethyl N-phenylcarbamate
CID 143027489
undecyl N-(4-phenyldiazenylphenyl)carbamate
CID 523158
3-methylbutyl N-phenylcarbamate
CID 69480810

Frequently Asked Questions

What is the IUPAC name of [(E)-16-(phenylcarbamoyloxy)hexadec-8-enyl] N-phenylcarbamate?
The IUPAC name of [(E)-16-(phenylcarbamoyloxy)hexadec-8-enyl] N-phenylcarbamate (CID 134983552) is [(E)-16-(phenylcarbamoyloxy)hexadec-8-enyl] N-phenylcarbamate.
What is the SMILES notation for [(E)-16-(phenylcarbamoyloxy)hexadec-8-enyl] N-phenylcarbamate?
The canonical SMILES for [(E)-16-(phenylcarbamoyloxy)hexadec-8-enyl] N-phenylcarbamate is O=C(Nc1ccccc1)OCCCCCCC/C=C/CCCCCCCOC(=O)Nc1ccccc1.
What is the InChIKey of [(E)-16-(phenylcarbamoyloxy)hexadec-8-enyl] N-phenylcarbamate?
The InChIKey is ZRSIQLIYIDTTLX-OWOJBTEDSA-N. The full InChI is InChI=1S/C30H42N2O4/c33-29(31-27-21-15-13-16-22-27)35-25-19-11-9-7-5-3-1-2-4-6-8-10-12-20-26-36-30(34)32-28-23-17-14-18-24-28/h1-2,13-18,21-24H,3-12,19-20,25-26H2,(H,31,33)(H,32,34)/b2-1+.
What are the key properties of [(E)-16-(phenylcarbamoyloxy)hexadec-8-enyl] N-phenylcarbamate?
[(E)-16-(phenylcarbamoyloxy)hexadec-8-enyl] N-phenylcarbamate has a molecular weight of 494.68 g/mol, XLogP of 8.72, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-16-(phenylcarbamoyloxy)hexadec-8-enyl] N-phenylcarbamate is sourced from PubChem (CID 134983552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).