3-(5-hydroxy-4,4-dimethylpentyl)-1-methyl-1-(3-methylcyclohexyl)urea

C16H32N2O2 — CID 75378360

IUPAC3-(5-hydroxy-4,4-dimethylpentyl)-1-methyl-1-(3-methylcyclohexyl)urea
SMILESCC1CCCC(N(C)C(=O)NCCCC(C)(C)CO)C1
InChIInChI=1S/C16H32N2O2/c1-13-7-5-8-14(11-13)18(4)15(20)17-10-6-9-16(2,3)12-19/h13-14,19H,5-12H2,1-4H3,(H,17,20)
InChIKeyPILHQFCHBOEPHT-UHFFFAOYSA-N
MW284.44 g/mol
LogP3.01
Rot. Bonds6

About 3-(5-hydroxy-4,4-dimethylpentyl)-1-methyl-1-(3-methylcyclohexyl)urea

3-(5-hydroxy-4,4-dimethylpentyl)-1-methyl-1-(3-methylcyclohexyl)urea (PubChem CID 75378360) has the molecular formula C16H32N2O2 and a molecular weight of 284.44 g/mol. Its IUPAC name is 3-(5-hydroxy-4,4-dimethylpentyl)-1-methyl-1-(3-methylcyclohexyl)urea.

Molecular Properties

Compound Name3-(5-hydroxy-4,4-dimethylpentyl)-1-methyl-1-(3-methylcyclohexyl)urea
PubChem CID75378360
Molecular FormulaC16H32N2O2
Molecular Weight284.44 g/mol
Exact Mass284.25
IUPAC Name3-(5-hydroxy-4,4-dimethylpentyl)-1-methyl-1-(3-methylcyclohexyl)urea
SMILESCC1CCCC(N(C)C(=O)NCCCC(C)(C)CO)C1
InChIInChI=1S/C16H32N2O2/c1-13-7-5-8-14(11-13)18(4)15(20)17-10-6-9-16(2,3)12-19/h13-14,19H,5-12H2,1-4H3,(H,17,20)
InChIKeyPILHQFCHBOEPHT-UHFFFAOYSA-N
XLogP3.01
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-(5-hydroxy-4,4-dimethylpentyl)-1-methyl-1-(3-methylcyclohexyl)urea?
The IUPAC name of 3-(5-hydroxy-4,4-dimethylpentyl)-1-methyl-1-(3-methylcyclohexyl)urea (CID 75378360) is 3-(5-hydroxy-4,4-dimethylpentyl)-1-methyl-1-(3-methylcyclohexyl)urea.
What is the SMILES notation for 3-(5-hydroxy-4,4-dimethylpentyl)-1-methyl-1-(3-methylcyclohexyl)urea?
The canonical SMILES for 3-(5-hydroxy-4,4-dimethylpentyl)-1-methyl-1-(3-methylcyclohexyl)urea is CC1CCCC(N(C)C(=O)NCCCC(C)(C)CO)C1.
What is the InChIKey of 3-(5-hydroxy-4,4-dimethylpentyl)-1-methyl-1-(3-methylcyclohexyl)urea?
The InChIKey is PILHQFCHBOEPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O2/c1-13-7-5-8-14(11-13)18(4)15(20)17-10-6-9-16(2,3)12-19/h13-14,19H,5-12H2,1-4H3,(H,17,20).
What are the key properties of 3-(5-hydroxy-4,4-dimethylpentyl)-1-methyl-1-(3-methylcyclohexyl)urea?
3-(5-hydroxy-4,4-dimethylpentyl)-1-methyl-1-(3-methylcyclohexyl)urea has a molecular weight of 284.44 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-hydroxy-4,4-dimethylpentyl)-1-methyl-1-(3-methylcyclohexyl)urea is sourced from PubChem (CID 75378360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).