1,1,3,3-tetraoctylurea

C33H68N2O — CID 18695154

IUPAC1,1,3,3-tetraoctylurea
SMILESCCCCCCCCN(CCCCCCCC)C(=O)N(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C33H68N2O/c1-5-9-13-17-21-25-29-34(30-26-22-18-14-10-6-2)33(36)35(31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-32H2,1-4H3
InChIKeyOHRUAUZVZIZFPJ-UHFFFAOYSA-N
MW508.92 g/mol
LogP11.15
Rot. Bonds28

About 1,1,3,3-tetraoctylurea

1,1,3,3-tetraoctylurea (PubChem CID 18695154) has the molecular formula C33H68N2O and a molecular weight of 508.92 g/mol. Its IUPAC name is 1,1,3,3-tetraoctylurea.

Molecular Properties

Compound Name1,1,3,3-tetraoctylurea
PubChem CID18695154
Molecular FormulaC33H68N2O
Molecular Weight508.92 g/mol
Exact Mass508.53
IUPAC Name1,1,3,3-tetraoctylurea
SMILESCCCCCCCCN(CCCCCCCC)C(=O)N(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C33H68N2O/c1-5-9-13-17-21-25-29-34(30-26-22-18-14-10-6-2)33(36)35(31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-32H2,1-4H3
InChIKeyOHRUAUZVZIZFPJ-UHFFFAOYSA-N
XLogP11.15
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.92
LogP ≤ 511.15
H-Bond Donors ≤ 50
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 1,1,3,3-tetraoctylurea?
The IUPAC name of 1,1,3,3-tetraoctylurea (CID 18695154) is 1,1,3,3-tetraoctylurea.
What is the SMILES notation for 1,1,3,3-tetraoctylurea?
The canonical SMILES for 1,1,3,3-tetraoctylurea is CCCCCCCCN(CCCCCCCC)C(=O)N(CCCCCCCC)CCCCCCCC.
What is the InChIKey of 1,1,3,3-tetraoctylurea?
The InChIKey is OHRUAUZVZIZFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H68N2O/c1-5-9-13-17-21-25-29-34(30-26-22-18-14-10-6-2)33(36)35(31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-32H2,1-4H3.
What are the key properties of 1,1,3,3-tetraoctylurea?
1,1,3,3-tetraoctylurea has a molecular weight of 508.92 g/mol, XLogP of 11.15, 28 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetraoctylurea is sourced from PubChem (CID 18695154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).