1-octyl-3-propylurea

C12H26N2O — CID 14836214

IUPAC1-octyl-3-propylurea
SMILESCCCCCCCCNC(=O)NCCC
InChIInChI=1S/C12H26N2O/c1-3-5-6-7-8-9-11-14-12(15)13-10-4-2/h3-11H2,1-2H3,(H2,13,14,15)
InChIKeyYCYDKKOGTYVCIL-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.06
Rot. Bonds9

About 1-octyl-3-propylurea

1-octyl-3-propylurea (PubChem CID 14836214) has the molecular formula C12H26N2O and a molecular weight of 214.35 g/mol. Its IUPAC name is 1-octyl-3-propylurea.

Molecular Properties

Compound Name1-octyl-3-propylurea
PubChem CID14836214
Molecular FormulaC12H26N2O
Molecular Weight214.35 g/mol
Exact Mass214.20
IUPAC Name1-octyl-3-propylurea
SMILESCCCCCCCCNC(=O)NCCC
InChIInChI=1S/C12H26N2O/c1-3-5-6-7-8-9-11-14-12(15)13-10-4-2/h3-11H2,1-2H3,(H2,13,14,15)
InChIKeyYCYDKKOGTYVCIL-UHFFFAOYSA-N
XLogP3.06
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.06
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-octyl-3-propylurea?
The IUPAC name of 1-octyl-3-propylurea (CID 14836214) is 1-octyl-3-propylurea.
What is the SMILES notation for 1-octyl-3-propylurea?
The canonical SMILES for 1-octyl-3-propylurea is CCCCCCCCNC(=O)NCCC.
What is the InChIKey of 1-octyl-3-propylurea?
The InChIKey is YCYDKKOGTYVCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O/c1-3-5-6-7-8-9-11-14-12(15)13-10-4-2/h3-11H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-octyl-3-propylurea?
1-octyl-3-propylurea has a molecular weight of 214.35 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-3-propylurea is sourced from PubChem (CID 14836214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).