1-cyclobutyl-3-octylurea

C13H26N2O — CID 22978784

IUPAC1-cyclobutyl-3-octylurea
SMILESCCCCCCCCNC(=O)NC1CCC1
InChIInChI=1S/C13H26N2O/c1-2-3-4-5-6-7-11-14-13(16)15-12-9-8-10-12/h12H,2-11H2,1H3,(H2,14,15,16)
InChIKeyJGMHOQDKAXFSGF-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.20
Rot. Bonds8

About 1-cyclobutyl-3-octylurea

1-cyclobutyl-3-octylurea (PubChem CID 22978784) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 1-cyclobutyl-3-octylurea.

Molecular Properties

Compound Name1-cyclobutyl-3-octylurea
PubChem CID22978784
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name1-cyclobutyl-3-octylurea
SMILESCCCCCCCCNC(=O)NC1CCC1
InChIInChI=1S/C13H26N2O/c1-2-3-4-5-6-7-11-14-13(16)15-12-9-8-10-12/h12H,2-11H2,1H3,(H2,14,15,16)
InChIKeyJGMHOQDKAXFSGF-UHFFFAOYSA-N
XLogP3.20
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.20
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-cyclobutyl-3-octylurea?
The IUPAC name of 1-cyclobutyl-3-octylurea (CID 22978784) is 1-cyclobutyl-3-octylurea.
What is the SMILES notation for 1-cyclobutyl-3-octylurea?
The canonical SMILES for 1-cyclobutyl-3-octylurea is CCCCCCCCNC(=O)NC1CCC1.
What is the InChIKey of 1-cyclobutyl-3-octylurea?
The InChIKey is JGMHOQDKAXFSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-2-3-4-5-6-7-11-14-13(16)15-12-9-8-10-12/h12H,2-11H2,1H3,(H2,14,15,16).
What are the key properties of 1-cyclobutyl-3-octylurea?
1-cyclobutyl-3-octylurea has a molecular weight of 226.36 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-3-octylurea is sourced from PubChem (CID 22978784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).