1,3-dicyclopentyl-5-methyl-2-[(2-methylpropan-2-yl)oxy-oxidoazaniumyl]oxybenzene

C21H33NO3 — CID 163508122

IUPAC1,3-dicyclopentyl-5-methyl-2-[(2-methylpropan-2-yl)oxy-oxidoazaniumyl]oxybenzene
SMILESCc1cc(C2CCCC2)c(O[NH+]([O-])OC(C)(C)C)c(C2CCCC2)c1
InChIInChI=1S/C21H33NO3/c1-15-13-18(16-9-5-6-10-16)20(24-22(23)25-21(2,3)4)19(14-15)17-11-7-8-12-17/h13-14,16-17,22H,5-12H2,1-4H3
InChIKeyDAIIHBPPHQBQRE-UHFFFAOYSA-N
MW347.50 g/mol
LogP4.72
Rot. Bonds5

About 1,3-dicyclopentyl-5-methyl-2-[(2-methylpropan-2-yl)oxy-oxidoazaniumyl]oxybenzene

1,3-dicyclopentyl-5-methyl-2-[(2-methylpropan-2-yl)oxy-oxidoazaniumyl]oxybenzene (PubChem CID 163508122) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is 1,3-dicyclopentyl-5-methyl-2-[(2-methylpropan-2-yl)oxy-oxidoazaniumyl]oxybenzene.

Molecular Properties

Compound Name1,3-dicyclopentyl-5-methyl-2-[(2-methylpropan-2-yl)oxy-oxidoazaniumyl]oxybenzene
PubChem CID163508122
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Name1,3-dicyclopentyl-5-methyl-2-[(2-methylpropan-2-yl)oxy-oxidoazaniumyl]oxybenzene
SMILESCc1cc(C2CCCC2)c(O[NH+]([O-])OC(C)(C)C)c(C2CCCC2)c1
InChIInChI=1S/C21H33NO3/c1-15-13-18(16-9-5-6-10-16)20(24-22(23)25-21(2,3)4)19(14-15)17-11-7-8-12-17/h13-14,16-17,22H,5-12H2,1-4H3
InChIKeyDAIIHBPPHQBQRE-UHFFFAOYSA-N
XLogP4.72
TPSA45.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dicyclopentyl-5-methyl-2-[(2-methylpropan-2-yl)oxy-oxidoazaniumyl]oxybenzene?
The IUPAC name of 1,3-dicyclopentyl-5-methyl-2-[(2-methylpropan-2-yl)oxy-oxidoazaniumyl]oxybenzene (CID 163508122) is 1,3-dicyclopentyl-5-methyl-2-[(2-methylpropan-2-yl)oxy-oxidoazaniumyl]oxybenzene.
What is the SMILES notation for 1,3-dicyclopentyl-5-methyl-2-[(2-methylpropan-2-yl)oxy-oxidoazaniumyl]oxybenzene?
The canonical SMILES for 1,3-dicyclopentyl-5-methyl-2-[(2-methylpropan-2-yl)oxy-oxidoazaniumyl]oxybenzene is Cc1cc(C2CCCC2)c(O[NH+]([O-])OC(C)(C)C)c(C2CCCC2)c1.
What is the InChIKey of 1,3-dicyclopentyl-5-methyl-2-[(2-methylpropan-2-yl)oxy-oxidoazaniumyl]oxybenzene?
The InChIKey is DAIIHBPPHQBQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO3/c1-15-13-18(16-9-5-6-10-16)20(24-22(23)25-21(2,3)4)19(14-15)17-11-7-8-12-17/h13-14,16-17,22H,5-12H2,1-4H3.
What are the key properties of 1,3-dicyclopentyl-5-methyl-2-[(2-methylpropan-2-yl)oxy-oxidoazaniumyl]oxybenzene?
1,3-dicyclopentyl-5-methyl-2-[(2-methylpropan-2-yl)oxy-oxidoazaniumyl]oxybenzene has a molecular weight of 347.50 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dicyclopentyl-5-methyl-2-[(2-methylpropan-2-yl)oxy-oxidoazaniumyl]oxybenzene is sourced from PubChem (CID 163508122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).