5-methylhexylurea

C8H18N2O — CID 59825989

IUPAC5-methylhexylurea
SMILESCC(C)CCCCNC(N)=O
InChIInChI=1S/C8H18N2O/c1-7(2)5-3-4-6-10-8(9)11/h7H,3-6H2,1-2H3,(H3,9,10,11)
InChIKeySCPWZOIOVGTAAM-UHFFFAOYSA-N
MW158.25 g/mol
LogP1.48
Rot. Bonds5

About 5-methylhexylurea

5-methylhexylurea (PubChem CID 59825989) has the molecular formula C8H18N2O and a molecular weight of 158.25 g/mol. Its IUPAC name is 5-methylhexylurea.

Molecular Properties

Compound Name5-methylhexylurea
PubChem CID59825989
Molecular FormulaC8H18N2O
Molecular Weight158.25 g/mol
Exact Mass158.14
IUPAC Name5-methylhexylurea
SMILESCC(C)CCCCNC(N)=O
InChIInChI=1S/C8H18N2O/c1-7(2)5-3-4-6-10-8(9)11/h7H,3-6H2,1-2H3,(H3,9,10,11)
InChIKeySCPWZOIOVGTAAM-UHFFFAOYSA-N
XLogP1.48
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.25
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-methylhexylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methylhexylurea?
The IUPAC name of 5-methylhexylurea (CID 59825989) is 5-methylhexylurea.
What is the SMILES notation for 5-methylhexylurea?
The canonical SMILES for 5-methylhexylurea is CC(C)CCCCNC(N)=O.
What is the InChIKey of 5-methylhexylurea?
The InChIKey is SCPWZOIOVGTAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O/c1-7(2)5-3-4-6-10-8(9)11/h7H,3-6H2,1-2H3,(H3,9,10,11).
What are the key properties of 5-methylhexylurea?
5-methylhexylurea has a molecular weight of 158.25 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylhexylurea is sourced from PubChem (CID 59825989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).