1,1-bis[(Z)-docos-13-enyl]urea

C45H88N2O — CID 174515686

IUPAC1,1-bis[(Z)-docos-13-enyl]urea
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCN(CCCCCCCCCCCC/C=C\CCCCCCCC)C(N)=O
InChIInChI=1S/C45H88N2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-47(45(46)48)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-44H2,1-2H3,(H2,46,48)/b19-17-,20-18-
InChIKeyXLPZVBJMVCZMTN-CLFAGFIQSA-N
MW673.21 g/mol
LogP15.56
Rot. Bonds40

About 1,1-bis[(Z)-docos-13-enyl]urea

1,1-bis[(Z)-docos-13-enyl]urea (PubChem CID 174515686) has the molecular formula C45H88N2O and a molecular weight of 673.21 g/mol. Its IUPAC name is 1,1-bis[(Z)-docos-13-enyl]urea.

Molecular Properties

Compound Name1,1-bis[(Z)-docos-13-enyl]urea
PubChem CID174515686
Molecular FormulaC45H88N2O
Molecular Weight673.21 g/mol
Exact Mass672.69
IUPAC Name1,1-bis[(Z)-docos-13-enyl]urea
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCN(CCCCCCCCCCCC/C=C\CCCCCCCC)C(N)=O
InChIInChI=1S/C45H88N2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-47(45(46)48)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-44H2,1-2H3,(H2,46,48)/b19-17-,20-18-
InChIKeyXLPZVBJMVCZMTN-CLFAGFIQSA-N
XLogP15.56
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds40
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.21
LogP ≤ 515.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

1-[6-[carbamoyl(octadecyl)amino]hexyl]-1-octadecylurea
CID 87213493
1-butyl-1-dodecylurea
CID 168918855
(2-amino-2-oxoethyl)-[(Z)-octadec-6-enyl]carbamic acid
CID 87240957
1-(4-aminobutyl)-1-octadecylurea
CID 139835772
N-tetradecyl-N-undecyloctadec-9-enamide
CID 173113706
[(9Z,12Z)-octadeca-9,12-dienyl]-octylcarbamic acid
CID 118057935
2-chloro-N,N-bis[(Z)-octadec-9-enyl]acetamide
CID 162712758
1-hexyl-1-(3-methylbutyl)urea
CID 173062711
(E)-icos-11-enamide
CID 5365373
carbamic acid;methane;(Z)-tetradec-5-ene
CID 174913616
(Z)-(113C)octadec-9-enamide
CID 175811454
octadec-9-enamide
CID 75990485

Frequently Asked Questions

What is the IUPAC name of 1,1-bis[(Z)-docos-13-enyl]urea?
The IUPAC name of 1,1-bis[(Z)-docos-13-enyl]urea (CID 174515686) is 1,1-bis[(Z)-docos-13-enyl]urea.
What is the SMILES notation for 1,1-bis[(Z)-docos-13-enyl]urea?
The canonical SMILES for 1,1-bis[(Z)-docos-13-enyl]urea is CCCCCCCC/C=C\CCCCCCCCCCCCN(CCCCCCCCCCCC/C=C\CCCCCCCC)C(N)=O.
What is the InChIKey of 1,1-bis[(Z)-docos-13-enyl]urea?
The InChIKey is XLPZVBJMVCZMTN-CLFAGFIQSA-N. The full InChI is InChI=1S/C45H88N2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-47(45(46)48)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-44H2,1-2H3,(H2,46,48)/b19-17-,20-18-.
What are the key properties of 1,1-bis[(Z)-docos-13-enyl]urea?
1,1-bis[(Z)-docos-13-enyl]urea has a molecular weight of 673.21 g/mol, XLogP of 15.56, 40 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis[(Z)-docos-13-enyl]urea is sourced from PubChem (CID 174515686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).