1,3-bis(hexadec-9-enyl)urea

C33H64N2O — CID 91048517

IUPAC1,3-bis(hexadec-9-enyl)urea
SMILESCCCCCCC=CCCCCCCCCNC(=O)NCCCCCCCCC=CCCCCCC
InChIInChI=1S/C33H64N2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-33(36)35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16H,3-12,17-32H2,1-2H3,(H2,34,35,36)
InChIKeyWYZNDNCGYIEFJG-UHFFFAOYSA-N
MW504.89 g/mol
LogP10.80
Rot. Bonds28

About 1,3-bis(hexadec-9-enyl)urea

1,3-bis(hexadec-9-enyl)urea (PubChem CID 91048517) has the molecular formula C33H64N2O and a molecular weight of 504.89 g/mol. Its IUPAC name is 1,3-bis(hexadec-9-enyl)urea.

Molecular Properties

Compound Name1,3-bis(hexadec-9-enyl)urea
PubChem CID91048517
Molecular FormulaC33H64N2O
Molecular Weight504.89 g/mol
Exact Mass504.50
IUPAC Name1,3-bis(hexadec-9-enyl)urea
SMILESCCCCCCC=CCCCCCCCCNC(=O)NCCCCCCCCC=CCCCCCC
InChIInChI=1S/C33H64N2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-33(36)35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16H,3-12,17-32H2,1-2H3,(H2,34,35,36)
InChIKeyWYZNDNCGYIEFJG-UHFFFAOYSA-N
XLogP10.80
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.89
LogP ≤ 510.80
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-((4Z,7Z,10Z,13Z)-Nonadeca-4,7,10,13-tetraenyl)-3-propyl-urea
CID 10067119
1-(2-Fluoro-ethyl)-3-((4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl)-urea
CID 10316739
1-Isopropyl-3-((4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl)-urea
CID 10689907
1-Ethyl-3-((4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl)-urea
CID 10712631
1-Methyl-3-((4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl)-urea
CID 10782834
1-Isobutyl-3-((4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl)-urea
CID 10833278
Urea, 1-(2-chloroethyl)-3-oleyl-
CID 20838004
1-[2-(Cyclohexen-1-yl)ethyl]-3-pentylurea
CID 3509022
[(E)-hexadec-7-enyl]urea
CID 44322046
Octadeca-9,12,15-trienylurea
CID 54093804
N,N'-dioleylurea
CID 89798573
Octadec-9-enylurea
CID 54471170

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(hexadec-9-enyl)urea?
The IUPAC name of 1,3-bis(hexadec-9-enyl)urea (CID 91048517) is 1,3-bis(hexadec-9-enyl)urea.
What is the SMILES notation for 1,3-bis(hexadec-9-enyl)urea?
The canonical SMILES for 1,3-bis(hexadec-9-enyl)urea is CCCCCCC=CCCCCCCCCNC(=O)NCCCCCCCCC=CCCCCCC.
What is the InChIKey of 1,3-bis(hexadec-9-enyl)urea?
The InChIKey is WYZNDNCGYIEFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H64N2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-33(36)35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16H,3-12,17-32H2,1-2H3,(H2,34,35,36).
What are the key properties of 1,3-bis(hexadec-9-enyl)urea?
1,3-bis(hexadec-9-enyl)urea has a molecular weight of 504.89 g/mol, XLogP of 10.80, 28 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(hexadec-9-enyl)urea is sourced from PubChem (CID 91048517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).