4,4-dimethylpentylurea

C8H18N2O — CID 21303313

IUPAC4,4-dimethylpentylurea
SMILESCC(C)(C)CCCNC(N)=O
InChIInChI=1S/C8H18N2O/c1-8(2,3)5-4-6-10-7(9)11/h4-6H2,1-3H3,(H3,9,10,11)
InChIKeyHOSLNRMEYDKGJF-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.48
Rot. Bonds3

About 4,4-dimethylpentylurea

4,4-dimethylpentylurea (PubChem CID 21303313) has the molecular formula C8H18N2O and a molecular weight of 158.24 g/mol. Its IUPAC name is 4,4-dimethylpentylurea.

Molecular Properties

Compound Name4,4-dimethylpentylurea
PubChem CID21303313
Molecular FormulaC8H18N2O
Molecular Weight158.24 g/mol
Exact Mass158.14
IUPAC Name4,4-dimethylpentylurea
SMILESCC(C)(C)CCCNC(N)=O
InChIInChI=1S/C8H18N2O/c1-8(2,3)5-4-6-10-7(9)11/h4-6H2,1-3H3,(H3,9,10,11)
InChIKeyHOSLNRMEYDKGJF-UHFFFAOYSA-N
XLogP1.48
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.48
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 4,4-dimethylpentylurea?
The IUPAC name of 4,4-dimethylpentylurea (CID 21303313) is 4,4-dimethylpentylurea.
What is the SMILES notation for 4,4-dimethylpentylurea?
The canonical SMILES for 4,4-dimethylpentylurea is CC(C)(C)CCCNC(N)=O.
What is the InChIKey of 4,4-dimethylpentylurea?
The InChIKey is HOSLNRMEYDKGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O/c1-8(2,3)5-4-6-10-7(9)11/h4-6H2,1-3H3,(H3,9,10,11).
What are the key properties of 4,4-dimethylpentylurea?
4,4-dimethylpentylurea has a molecular weight of 158.24 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylpentylurea is sourced from PubChem (CID 21303313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).