1-butyl-3-undecylurea

C16H34N2O — CID 10890956

IUPAC1-butyl-3-undecylurea
SMILESCCCCCCCCCCCNC(=O)NCCCC
InChIInChI=1S/C16H34N2O/c1-3-5-7-8-9-10-11-12-13-15-18-16(19)17-14-6-4-2/h3-15H2,1-2H3,(H2,17,18,19)
InChIKeyAIIMROZTIDIIKO-UHFFFAOYSA-N
MW270.46 g/mol
LogP4.62
Rot. Bonds13

About 1-butyl-3-undecylurea

1-butyl-3-undecylurea (PubChem CID 10890956) has the molecular formula C16H34N2O and a molecular weight of 270.46 g/mol. Its IUPAC name is 1-butyl-3-undecylurea.

Molecular Properties

Compound Name1-butyl-3-undecylurea
PubChem CID10890956
Molecular FormulaC16H34N2O
Molecular Weight270.46 g/mol
Exact Mass270.27
IUPAC Name1-butyl-3-undecylurea
SMILESCCCCCCCCCCCNC(=O)NCCCC
InChIInChI=1S/C16H34N2O/c1-3-5-7-8-9-10-11-12-13-15-18-16(19)17-14-6-4-2/h3-15H2,1-2H3,(H2,17,18,19)
InChIKeyAIIMROZTIDIIKO-UHFFFAOYSA-N
XLogP4.62
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.46
LogP ≤ 54.62
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-butyl-3-undecylurea?
The IUPAC name of 1-butyl-3-undecylurea (CID 10890956) is 1-butyl-3-undecylurea.
What is the SMILES notation for 1-butyl-3-undecylurea?
The canonical SMILES for 1-butyl-3-undecylurea is CCCCCCCCCCCNC(=O)NCCCC.
What is the InChIKey of 1-butyl-3-undecylurea?
The InChIKey is AIIMROZTIDIIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N2O/c1-3-5-7-8-9-10-11-12-13-15-18-16(19)17-14-6-4-2/h3-15H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-butyl-3-undecylurea?
1-butyl-3-undecylurea has a molecular weight of 270.46 g/mol, XLogP of 4.62, 13 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-undecylurea is sourced from PubChem (CID 10890956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).