1,3-dihexylurea

C13H28N2O — CID 2728022

IUPAC1,3-dihexylurea
SMILESCCCCCCNC(=O)NCCCCCC
InChIInChI=1S/C13H28N2O/c1-3-5-7-9-11-14-13(16)15-12-10-8-6-4-2/h3-12H2,1-2H3,(H2,14,15,16)
InChIKeyQSTQPLFBYDUDHN-UHFFFAOYSA-N
MW228.38 g/mol
LogP3.45
Rot. Bonds10

About 1,3-dihexylurea

1,3-dihexylurea (PubChem CID 2728022) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is 1,3-dihexylurea.

Molecular Properties

Compound Name1,3-dihexylurea
PubChem CID2728022
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name1,3-dihexylurea
SMILESCCCCCCNC(=O)NCCCCCC
InChIInChI=1S/C13H28N2O/c1-3-5-7-9-11-14-13(16)15-12-10-8-6-4-2/h3-12H2,1-2H3,(H2,14,15,16)
InChIKeyQSTQPLFBYDUDHN-UHFFFAOYSA-N
XLogP3.45
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 53.45
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 1,3-dihexylurea?
The IUPAC name of 1,3-dihexylurea (CID 2728022) is 1,3-dihexylurea.
What is the SMILES notation for 1,3-dihexylurea?
The canonical SMILES for 1,3-dihexylurea is CCCCCCNC(=O)NCCCCCC.
What is the InChIKey of 1,3-dihexylurea?
The InChIKey is QSTQPLFBYDUDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-3-5-7-9-11-14-13(16)15-12-10-8-6-4-2/h3-12H2,1-2H3,(H2,14,15,16).
What are the key properties of 1,3-dihexylurea?
1,3-dihexylurea has a molecular weight of 228.38 g/mol, XLogP of 3.45, 10 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihexylurea is sourced from PubChem (CID 2728022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).