1-(5,5-dimethylhexyl)-3-methylurea

C10H22N2O — CID 20608655

IUPAC1-(5,5-dimethylhexyl)-3-methylurea
SMILESCNC(=O)NCCCCC(C)(C)C
InChIInChI=1S/C10H22N2O/c1-10(2,3)7-5-6-8-12-9(13)11-4/h5-8H2,1-4H3,(H2,11,12,13)
InChIKeyJDPSXSGQVKKFOP-UHFFFAOYSA-N
MW186.30 g/mol
LogP2.13
Rot. Bonds4

About 1-(5,5-dimethylhexyl)-3-methylurea

1-(5,5-dimethylhexyl)-3-methylurea (PubChem CID 20608655) has the molecular formula C10H22N2O and a molecular weight of 186.30 g/mol. Its IUPAC name is 1-(5,5-dimethylhexyl)-3-methylurea.

Molecular Properties

Compound Name1-(5,5-dimethylhexyl)-3-methylurea
PubChem CID20608655
Molecular FormulaC10H22N2O
Molecular Weight186.30 g/mol
Exact Mass186.17
IUPAC Name1-(5,5-dimethylhexyl)-3-methylurea
SMILESCNC(=O)NCCCCC(C)(C)C
InChIInChI=1S/C10H22N2O/c1-10(2,3)7-5-6-8-12-9(13)11-4/h5-8H2,1-4H3,(H2,11,12,13)
InChIKeyJDPSXSGQVKKFOP-UHFFFAOYSA-N
XLogP2.13
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.30
LogP ≤ 52.13
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-(5,5-dimethylhexyl)-3-methylurea?
The IUPAC name of 1-(5,5-dimethylhexyl)-3-methylurea (CID 20608655) is 1-(5,5-dimethylhexyl)-3-methylurea.
What is the SMILES notation for 1-(5,5-dimethylhexyl)-3-methylurea?
The canonical SMILES for 1-(5,5-dimethylhexyl)-3-methylurea is CNC(=O)NCCCCC(C)(C)C.
What is the InChIKey of 1-(5,5-dimethylhexyl)-3-methylurea?
The InChIKey is JDPSXSGQVKKFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2O/c1-10(2,3)7-5-6-8-12-9(13)11-4/h5-8H2,1-4H3,(H2,11,12,13).
What are the key properties of 1-(5,5-dimethylhexyl)-3-methylurea?
1-(5,5-dimethylhexyl)-3-methylurea has a molecular weight of 186.30 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethylhexyl)-3-methylurea is sourced from PubChem (CID 20608655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).