1-hexyl-3-octylurea

C15H32N2O — CID 22978788

IUPAC1-hexyl-3-octylurea
SMILESCCCCCCCCNC(=O)NCCCCCC
InChIInChI=1S/C15H32N2O/c1-3-5-7-9-10-12-14-17-15(18)16-13-11-8-6-4-2/h3-14H2,1-2H3,(H2,16,17,18)
InChIKeyRLYOOLNTAMEZIL-UHFFFAOYSA-N
MW256.43 g/mol
LogP4.23
Rot. Bonds12

About 1-hexyl-3-octylurea

1-hexyl-3-octylurea (PubChem CID 22978788) has the molecular formula C15H32N2O and a molecular weight of 256.43 g/mol. Its IUPAC name is 1-hexyl-3-octylurea.

Molecular Properties

Compound Name1-hexyl-3-octylurea
PubChem CID22978788
Molecular FormulaC15H32N2O
Molecular Weight256.43 g/mol
Exact Mass256.25
IUPAC Name1-hexyl-3-octylurea
SMILESCCCCCCCCNC(=O)NCCCCCC
InChIInChI=1S/C15H32N2O/c1-3-5-7-9-10-12-14-17-15(18)16-13-11-8-6-4-2/h3-14H2,1-2H3,(H2,16,17,18)
InChIKeyRLYOOLNTAMEZIL-UHFFFAOYSA-N
XLogP4.23
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.43
LogP ≤ 54.23
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-hexyl-3-octylurea?
The IUPAC name of 1-hexyl-3-octylurea (CID 22978788) is 1-hexyl-3-octylurea.
What is the SMILES notation for 1-hexyl-3-octylurea?
The canonical SMILES for 1-hexyl-3-octylurea is CCCCCCCCNC(=O)NCCCCCC.
What is the InChIKey of 1-hexyl-3-octylurea?
The InChIKey is RLYOOLNTAMEZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N2O/c1-3-5-7-9-10-12-14-17-15(18)16-13-11-8-6-4-2/h3-14H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-hexyl-3-octylurea?
1-hexyl-3-octylurea has a molecular weight of 256.43 g/mol, XLogP of 4.23, 12 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-octylurea is sourced from PubChem (CID 22978788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).