[2-methyl-5-[4-[1-[4-(2-methylpropyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate

C22H33NO6 — CID 87602047

IUPAC[2-methyl-5-[4-[1-[4-(2-methylpropyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate
SMILESCC(=NOCCCCC1COC(C)(OC(=O)O)OC1)c1ccc(CC(C)C)cc1
InChIInChI=1S/C22H33NO6/c1-16(2)13-18-8-10-20(11-9-18)17(3)23-28-12-6-5-7-19-14-26-22(4,27-15-19)29-21(24)25/h8-11,16,19H,5-7,12-15H2,1-4H3,(H,24,25)
InChIKeyCMRJBEHVVYJFDV-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.83
Rot. Bonds10

About [2-methyl-5-[4-[1-[4-(2-methylpropyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate

[2-methyl-5-[4-[1-[4-(2-methylpropyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate (PubChem CID 87602047) has the molecular formula C22H33NO6 and a molecular weight of 407.51 g/mol. Its IUPAC name is [2-methyl-5-[4-[1-[4-(2-methylpropyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[2-methyl-5-[4-[1-[4-(2-methylpropyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate
PubChem CID87602047
Molecular FormulaC22H33NO6
Molecular Weight407.51 g/mol
Exact Mass407.23
IUPAC Name[2-methyl-5-[4-[1-[4-(2-methylpropyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate
SMILESCC(=NOCCCCC1COC(C)(OC(=O)O)OC1)c1ccc(CC(C)C)cc1
InChIInChI=1S/C22H33NO6/c1-16(2)13-18-8-10-20(11-9-18)17(3)23-28-12-6-5-7-19-14-26-22(4,27-15-19)29-21(24)25/h8-11,16,19H,5-7,12-15H2,1-4H3,(H,24,25)
InChIKeyCMRJBEHVVYJFDV-UHFFFAOYSA-N
XLogP4.83
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-methyl-5-[4-(1-phenylethylideneamino)oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate
CID 87602341
[2-methyl-5-[4-[1-(4-phenylphenyl)ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate
CID 87602349
5-[4-[(Z)-1-(4-chlorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
CID 24762973
2-methyl-5-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 87571296
5-[4-[1-(3,4-dimethylphenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
CID 87571290
2-methyl-5-[4-[(Z)-1-(4-methylsulfonyloxyphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 24763142
2-methyl-5-[4-[(Z)-1-(5-methylfuran-2-yl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 24763389
methyl 5-[4-[1-[4-(methoxymethoxy)phenyl]ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate
CID 86648422
methyl 5-[4-[1-(4-methoxyphenyl)propylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate
CID 87570692
5-[4-[(E)-benzylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
CID 24762896
(NE)-N-[1-[4-(2-methylpropyl)phenyl]ethylidene]hydroxylamine
CID 5488589
7-[4-(2-methylpropyl)phenoxy]heptanoic acid
CID 59134606

Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-[4-[1-[4-(2-methylpropyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate?
The IUPAC name of [2-methyl-5-[4-[1-[4-(2-methylpropyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate (CID 87602047) is [2-methyl-5-[4-[1-[4-(2-methylpropyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate.
What is the SMILES notation for [2-methyl-5-[4-[1-[4-(2-methylpropyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate?
The canonical SMILES for [2-methyl-5-[4-[1-[4-(2-methylpropyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate is CC(=NOCCCCC1COC(C)(OC(=O)O)OC1)c1ccc(CC(C)C)cc1.
What is the InChIKey of [2-methyl-5-[4-[1-[4-(2-methylpropyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate?
The InChIKey is CMRJBEHVVYJFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO6/c1-16(2)13-18-8-10-20(11-9-18)17(3)23-28-12-6-5-7-19-14-26-22(4,27-15-19)29-21(24)25/h8-11,16,19H,5-7,12-15H2,1-4H3,(H,24,25).
What are the key properties of [2-methyl-5-[4-[1-[4-(2-methylpropyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate?
[2-methyl-5-[4-[1-[4-(2-methylpropyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate has a molecular weight of 407.51 g/mol, XLogP of 4.83, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-[4-[1-[4-(2-methylpropyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate is sourced from PubChem (CID 87602047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).