3-but-3-enyl-1,1-dibutylurea

C13H26N2O — CID 23466617

IUPAC3-but-3-enyl-1,1-dibutylurea
SMILESC=CCCNC(=O)N(CCCC)CCCC
InChIInChI=1S/C13H26N2O/c1-4-7-10-14-13(16)15(11-8-5-2)12-9-6-3/h4H,1,5-12H2,2-3H3,(H,14,16)
InChIKeyDIJGUAYLQZUBTF-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.17
Rot. Bonds9

About 3-but-3-enyl-1,1-dibutylurea

3-but-3-enyl-1,1-dibutylurea (PubChem CID 23466617) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 3-but-3-enyl-1,1-dibutylurea.

Molecular Properties

Compound Name3-but-3-enyl-1,1-dibutylurea
PubChem CID23466617
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name3-but-3-enyl-1,1-dibutylurea
SMILESC=CCCNC(=O)N(CCCC)CCCC
InChIInChI=1S/C13H26N2O/c1-4-7-10-14-13(16)15(11-8-5-2)12-9-6-3/h4H,1,5-12H2,2-3H3,(H,14,16)
InChIKeyDIJGUAYLQZUBTF-UHFFFAOYSA-N
XLogP3.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.17
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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Frequently Asked Questions

What is the IUPAC name of 3-but-3-enyl-1,1-dibutylurea?
The IUPAC name of 3-but-3-enyl-1,1-dibutylurea (CID 23466617) is 3-but-3-enyl-1,1-dibutylurea.
What is the SMILES notation for 3-but-3-enyl-1,1-dibutylurea?
The canonical SMILES for 3-but-3-enyl-1,1-dibutylurea is C=CCCNC(=O)N(CCCC)CCCC.
What is the InChIKey of 3-but-3-enyl-1,1-dibutylurea?
The InChIKey is DIJGUAYLQZUBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-4-7-10-14-13(16)15(11-8-5-2)12-9-6-3/h4H,1,5-12H2,2-3H3,(H,14,16).
What are the key properties of 3-but-3-enyl-1,1-dibutylurea?
3-but-3-enyl-1,1-dibutylurea has a molecular weight of 226.36 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enyl-1,1-dibutylurea is sourced from PubChem (CID 23466617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).