1-octadec-9-enyl-3-propylurea

C22H44N2O — CID 85374995

IUPAC1-octadec-9-enyl-3-propylurea
SMILESCCCCCCCCC=CCCCCCCCCNC(=O)NCCC
InChIInChI=1S/C22H44N2O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-22(25)23-20-4-2/h11-12H,3-10,13-21H2,1-2H3,(H2,23,24,25)
InChIKeyDUSNVYZPJZFPKV-UHFFFAOYSA-N
MW352.61 g/mol
LogP6.73
Rot. Bonds18

About 1-octadec-9-enyl-3-propylurea

1-octadec-9-enyl-3-propylurea (PubChem CID 85374995) has the molecular formula C22H44N2O and a molecular weight of 352.61 g/mol. Its IUPAC name is 1-octadec-9-enyl-3-propylurea.

Molecular Properties

Compound Name1-octadec-9-enyl-3-propylurea
PubChem CID85374995
Molecular FormulaC22H44N2O
Molecular Weight352.61 g/mol
Exact Mass352.35
IUPAC Name1-octadec-9-enyl-3-propylurea
SMILESCCCCCCCCC=CCCCCCCCCNC(=O)NCCC
InChIInChI=1S/C22H44N2O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-22(25)23-20-4-2/h11-12H,3-10,13-21H2,1-2H3,(H2,23,24,25)
InChIKeyDUSNVYZPJZFPKV-UHFFFAOYSA-N
XLogP6.73
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.61
LogP ≤ 56.73
H-Bond Donors ≤ 52
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-[(Z)-octadec-9-enyl]-3-[6-[[(Z)-octadec-9-enyl]carbamoylamino]hexyl]urea
CID 159541193
1-propyl-3-tridecylurea
CID 10934987
1-[(Z)-8-bromooct-5-enyl]-3-pentylurea
CID 89036470
1-butyl-3-octylurea
CID 17269600
(E)-N-pentadecyloctadec-9-enamide
CID 166963229
N-tetradecyloctadec-9-enamide
CID 90860718
(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
CID 6296113
N-docos-13-enylhexadecanamide
CID 54193549
N-hexyloctadec-9-enamide
CID 57210632
(Z)-N-tetradecyldocos-13-enamide
CID 142707286
(Z)-N-hexadecyloctadec-9-enamide
CID 87108335
(Z)-N-dodecyldocos-13-enamide
CID 87733981

Frequently Asked Questions

What is the IUPAC name of 1-octadec-9-enyl-3-propylurea?
The IUPAC name of 1-octadec-9-enyl-3-propylurea (CID 85374995) is 1-octadec-9-enyl-3-propylurea.
What is the SMILES notation for 1-octadec-9-enyl-3-propylurea?
The canonical SMILES for 1-octadec-9-enyl-3-propylurea is CCCCCCCCC=CCCCCCCCCNC(=O)NCCC.
What is the InChIKey of 1-octadec-9-enyl-3-propylurea?
The InChIKey is DUSNVYZPJZFPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N2O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-22(25)23-20-4-2/h11-12H,3-10,13-21H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-octadec-9-enyl-3-propylurea?
1-octadec-9-enyl-3-propylurea has a molecular weight of 352.61 g/mol, XLogP of 6.73, 18 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadec-9-enyl-3-propylurea is sourced from PubChem (CID 85374995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).