1,1-dimethyl-3-(5,5,6-trimethylheptyl)urea

C13H28N2O — CID 20706495

IUPAC1,1-dimethyl-3-(5,5,6-trimethylheptyl)urea
SMILESCC(C)C(C)(C)CCCCNC(=O)N(C)C
InChIInChI=1S/C13H28N2O/c1-11(2)13(3,4)9-7-8-10-14-12(16)15(5)6/h11H,7-10H2,1-6H3,(H,14,16)
InChIKeyUJCJSSXRLBLRBB-UHFFFAOYSA-N
MW228.38 g/mol
LogP3.11
Rot. Bonds6

About 1,1-dimethyl-3-(5,5,6-trimethylheptyl)urea

1,1-dimethyl-3-(5,5,6-trimethylheptyl)urea (PubChem CID 20706495) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is 1,1-dimethyl-3-(5,5,6-trimethylheptyl)urea.

Molecular Properties

Compound Name1,1-dimethyl-3-(5,5,6-trimethylheptyl)urea
PubChem CID20706495
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name1,1-dimethyl-3-(5,5,6-trimethylheptyl)urea
SMILESCC(C)C(C)(C)CCCCNC(=O)N(C)C
InChIInChI=1S/C13H28N2O/c1-11(2)13(3,4)9-7-8-10-14-12(16)15(5)6/h11H,7-10H2,1-6H3,(H,14,16)
InChIKeyUJCJSSXRLBLRBB-UHFFFAOYSA-N
XLogP3.11
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 53.11
H-Bond Donors ≤ 51
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-dimethyl-3-(5,5,6-trimethylheptyl)urea?
The IUPAC name of 1,1-dimethyl-3-(5,5,6-trimethylheptyl)urea (CID 20706495) is 1,1-dimethyl-3-(5,5,6-trimethylheptyl)urea.
What is the SMILES notation for 1,1-dimethyl-3-(5,5,6-trimethylheptyl)urea?
The canonical SMILES for 1,1-dimethyl-3-(5,5,6-trimethylheptyl)urea is CC(C)C(C)(C)CCCCNC(=O)N(C)C.
What is the InChIKey of 1,1-dimethyl-3-(5,5,6-trimethylheptyl)urea?
The InChIKey is UJCJSSXRLBLRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-11(2)13(3,4)9-7-8-10-14-12(16)15(5)6/h11H,7-10H2,1-6H3,(H,14,16).
What are the key properties of 1,1-dimethyl-3-(5,5,6-trimethylheptyl)urea?
1,1-dimethyl-3-(5,5,6-trimethylheptyl)urea has a molecular weight of 228.38 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-(5,5,6-trimethylheptyl)urea is sourced from PubChem (CID 20706495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).