1,3-dioctadecylurea

C37H76N2O — CID 4192831

IUPAC1,3-dioctadecylurea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C37H76N2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-37(40)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3,(H2,38,39,40)
InChIKeyAOZVWUCYHOWWPH-UHFFFAOYSA-N
MW565.03 g/mol
LogP12.81
Rot. Bonds34

About 1,3-dioctadecylurea

1,3-dioctadecylurea (PubChem CID 4192831) has the molecular formula C37H76N2O and a molecular weight of 565.03 g/mol. Its IUPAC name is 1,3-dioctadecylurea.

Molecular Properties

Compound Name1,3-dioctadecylurea
PubChem CID4192831
Molecular FormulaC37H76N2O
Molecular Weight565.03 g/mol
Exact Mass564.60
IUPAC Name1,3-dioctadecylurea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C37H76N2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-37(40)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3,(H2,38,39,40)
InChIKeyAOZVWUCYHOWWPH-UHFFFAOYSA-N
XLogP12.81
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds34
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.03
LogP ≤ 512.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dioctadecylurea?
The IUPAC name of 1,3-dioctadecylurea (CID 4192831) is 1,3-dioctadecylurea.
What is the SMILES notation for 1,3-dioctadecylurea?
The canonical SMILES for 1,3-dioctadecylurea is CCCCCCCCCCCCCCCCCCNC(=O)NCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1,3-dioctadecylurea?
The InChIKey is AOZVWUCYHOWWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H76N2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-37(40)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3,(H2,38,39,40).
What are the key properties of 1,3-dioctadecylurea?
1,3-dioctadecylurea has a molecular weight of 565.03 g/mol, XLogP of 12.81, 34 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioctadecylurea is sourced from PubChem (CID 4192831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).