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

C18H25NO6 — CID 87602341

IUPAC[2-methyl-5-[4-(1-phenylethylideneamino)oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate
SMILESCC(=NOCCCCC1COC(C)(OC(=O)O)OC1)c1ccccc1
InChIInChI=1S/C18H25NO6/c1-14(16-9-4-3-5-10-16)19-24-11-7-6-8-15-12-22-18(2,23-13-15)25-17(20)21/h3-5,9-10,15H,6-8,11-13H2,1-2H3,(H,20,21)
InChIKeySLYCUZKENKFTBF-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.63
Rot. Bonds8

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

[2-methyl-5-[4-(1-phenylethylideneamino)oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate (PubChem CID 87602341) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is [2-methyl-5-[4-(1-phenylethylideneamino)oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[2-methyl-5-[4-(1-phenylethylideneamino)oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate
PubChem CID87602341
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Name[2-methyl-5-[4-(1-phenylethylideneamino)oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate
SMILESCC(=NOCCCCC1COC(C)(OC(=O)O)OC1)c1ccccc1
InChIInChI=1S/C18H25NO6/c1-14(16-9-4-3-5-10-16)19-24-11-7-6-8-15-12-22-18(2,23-13-15)25-17(20)21/h3-5,9-10,15H,6-8,11-13H2,1-2H3,(H,20,21)
InChIKeySLYCUZKENKFTBF-UHFFFAOYSA-N
XLogP3.63
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.63
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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Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-[4-(1-phenylethylideneamino)oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate?
The IUPAC name of [2-methyl-5-[4-(1-phenylethylideneamino)oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate (CID 87602341) is [2-methyl-5-[4-(1-phenylethylideneamino)oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate.
What is the SMILES notation for [2-methyl-5-[4-(1-phenylethylideneamino)oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate?
The canonical SMILES for [2-methyl-5-[4-(1-phenylethylideneamino)oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate is CC(=NOCCCCC1COC(C)(OC(=O)O)OC1)c1ccccc1.
What is the InChIKey of [2-methyl-5-[4-(1-phenylethylideneamino)oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate?
The InChIKey is SLYCUZKENKFTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO6/c1-14(16-9-4-3-5-10-16)19-24-11-7-6-8-15-12-22-18(2,23-13-15)25-17(20)21/h3-5,9-10,15H,6-8,11-13H2,1-2H3,(H,20,21).
What are the key properties of [2-methyl-5-[4-(1-phenylethylideneamino)oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate?
[2-methyl-5-[4-(1-phenylethylideneamino)oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate has a molecular weight of 351.40 g/mol, XLogP of 3.63, 8 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-phenylethylideneamino)oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate is sourced from PubChem (CID 87602341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).