6-cyclopropyl-4-methyl-1,4-oxazepan-6-ol;6-ethoxy-4-methyl-1,4-oxazepane;6-(2-methoxyethoxy)-4-methyl-1,4-oxazepane;6-methoxy-4-methyl-1,4-oxazepane;(4-methyl-1,4-oxazepan-6-yl) acetate;2-[(4-methyl-1,4-oxazepan-6-yl)oxy]ethanol

C49H100N6O15 — CID 158566259

IUPAC6-cyclopropyl-4-methyl-1,4-oxazepan-6-ol;6-ethoxy-4-methyl-1,4-oxazepane;6-(2-methoxyethoxy)-4-methyl-1,4-oxazepane;6-methoxy-4-methyl-1,4-oxazepane;(4-methyl-1,4-oxazepan-6-yl) acetate;2-[(4-methyl-1,4-oxazepan-6-yl)oxy]ethanol
SMILESCC(=O)OC1COCCN(C)C1.CCOC1COCCN(C)C1.CN1CCOCC(O)(C2CC2)C1.CN1CCOCC(OCCO)C1.COC1COCCN(C)C1.COCCOC1COCCN(C)C1
InChIInChI=1S/C9H19NO3.C9H17NO2.C8H15NO3.C8H17NO3.C8H17NO2.C7H15NO2/c1-10-3-4-12-8-9(7-10)13-6-5-11-2;1-10-4-5-12-7-9(11,6-10)8-2-3-8;1-7(10)12-8-5-9(2)3-4-11-6-8;1-9-2-4-11-7-8(6-9)12-5-3-10;1-3-11-8-6-9(2)4-5-10-7-8;1-8-3-4-10-6-7(5-8)9-2/h9H,3-8H2,1-2H3;8,11H,2-7H2,1H3;8H,3-6H2,1-2H3;8,10H,2-7H2,1H3;8H,3-7H2,1-2H3;7H,3-6H2,1-2H3
InChIKeyHRMZVGVAGNTMHX-UHFFFAOYSA-N
MW1013.37 g/mol
LogP-0.41
Rot. Bonds12

About 6-cyclopropyl-4-methyl-1,4-oxazepan-6-ol;6-ethoxy-4-methyl-1,4-oxazepane;6-(2-methoxyethoxy)-4-methyl-1,4-oxazepane;6-methoxy-4-methyl-1,4-oxazepane;(4-methyl-1,4-oxazepan-6-yl) acetate;2-[(4-methyl-1,4-oxazepan-6-yl)oxy]ethanol

6-cyclopropyl-4-methyl-1,4-oxazepan-6-ol;6-ethoxy-4-methyl-1,4-oxazepane;6-(2-methoxyethoxy)-4-methyl-1,4-oxazepane;6-methoxy-4-methyl-1,4-oxazepane;(4-methyl-1,4-oxazepan-6-yl) acetate;2-[(4-methyl-1,4-oxazepan-6-yl)oxy]ethanol (PubChem CID 158566259) has the molecular formula C49H100N6O15 and a molecular weight of 1013.37 g/mol. Its IUPAC name is 6-cyclopropyl-4-methyl-1,4-oxazepan-6-ol;6-ethoxy-4-methyl-1,4-oxazepane;6-(2-methoxyethoxy)-4-methyl-1,4-oxazepane;6-methoxy-4-methyl-1,4-oxazepane;(4-methyl-1,4-oxazepan-6-yl) acetate;2-[(4-methyl-1,4-oxazepan-6-yl)oxy]ethanol.

Molecular Properties

Compound Name6-cyclopropyl-4-methyl-1,4-oxazepan-6-ol;6-ethoxy-4-methyl-1,4-oxazepane;6-(2-methoxyethoxy)-4-methyl-1,4-oxazepane;6-methoxy-4-methyl-1,4-oxazepane;(4-methyl-1,4-oxazepan-6-yl) acetate;2-[(4-methyl-1,4-oxazepan-6-yl)oxy]ethanol
PubChem CID158566259
Molecular FormulaC49H100N6O15
Molecular Weight1013.37 g/mol
Exact Mass1012.72
IUPAC Name6-cyclopropyl-4-methyl-1,4-oxazepan-6-ol;6-ethoxy-4-methyl-1,4-oxazepane;6-(2-methoxyethoxy)-4-methyl-1,4-oxazepane;6-methoxy-4-methyl-1,4-oxazepane;(4-methyl-1,4-oxazepan-6-yl) acetate;2-[(4-methyl-1,4-oxazepan-6-yl)oxy]ethanol
SMILESCC(=O)OC1COCCN(C)C1.CCOC1COCCN(C)C1.CN1CCOCC(O)(C2CC2)C1.CN1CCOCC(OCCO)C1.COC1COCCN(C)C1.COCCOC1COCCN(C)C1
InChIInChI=1S/C9H19NO3.C9H17NO2.C8H15NO3.C8H17NO3.C8H17NO2.C7H15NO2/c1-10-3-4-12-8-9(7-10)13-6-5-11-2;1-10-4-5-12-7-9(11,6-10)8-2-3-8;1-7(10)12-8-5-9(2)3-4-11-6-8;1-9-2-4-11-7-8(6-9)12-5-3-10;1-3-11-8-6-9(2)4-5-10-7-8;1-8-3-4-10-6-7(5-8)9-2/h9H,3-8H2,1-2H3;8,11H,2-7H2,1H3;8H,3-6H2,1-2H3;8,10H,2-7H2,1H3;8H,3-7H2,1-2H3;7H,3-6H2,1-2H3
InChIKeyHRMZVGVAGNTMHX-UHFFFAOYSA-N
XLogP-0.41
TPSA187.73 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001013.37
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-cyclopropyl-4-methyl-1,4-oxazepan-6-ol;6-ethoxy-4-methyl-1,4-oxazepane;6-(2-methoxyethoxy)-4-methyl-1,4-oxazepane;6-methoxy-4-methyl-1,4-oxazepane;(4-methyl-1,4-oxazepan-6-yl) acetate;2-[(4-methyl-1,4-oxazepan-6-yl)oxy]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-4-methyl-1,4-oxazepan-6-ol;6-ethoxy-4-methyl-1,4-oxazepane;6-(2-methoxyethoxy)-4-methyl-1,4-oxazepane;6-methoxy-4-methyl-1,4-oxazepane;(4-methyl-1,4-oxazepan-6-yl) acetate;2-[(4-methyl-1,4-oxazepan-6-yl)oxy]ethanol?
The IUPAC name of 6-cyclopropyl-4-methyl-1,4-oxazepan-6-ol;6-ethoxy-4-methyl-1,4-oxazepane;6-(2-methoxyethoxy)-4-methyl-1,4-oxazepane;6-methoxy-4-methyl-1,4-oxazepane;(4-methyl-1,4-oxazepan-6-yl) acetate;2-[(4-methyl-1,4-oxazepan-6-yl)oxy]ethanol (CID 158566259) is 6-cyclopropyl-4-methyl-1,4-oxazepan-6-ol;6-ethoxy-4-methyl-1,4-oxazepane;6-(2-methoxyethoxy)-4-methyl-1,4-oxazepane;6-methoxy-4-methyl-1,4-oxazepane;(4-methyl-1,4-oxazepan-6-yl) acetate;2-[(4-methyl-1,4-oxazepan-6-yl)oxy]ethanol.
What is the SMILES notation for 6-cyclopropyl-4-methyl-1,4-oxazepan-6-ol;6-ethoxy-4-methyl-1,4-oxazepane;6-(2-methoxyethoxy)-4-methyl-1,4-oxazepane;6-methoxy-4-methyl-1,4-oxazepane;(4-methyl-1,4-oxazepan-6-yl) acetate;2-[(4-methyl-1,4-oxazepan-6-yl)oxy]ethanol?
The canonical SMILES for 6-cyclopropyl-4-methyl-1,4-oxazepan-6-ol;6-ethoxy-4-methyl-1,4-oxazepane;6-(2-methoxyethoxy)-4-methyl-1,4-oxazepane;6-methoxy-4-methyl-1,4-oxazepane;(4-methyl-1,4-oxazepan-6-yl) acetate;2-[(4-methyl-1,4-oxazepan-6-yl)oxy]ethanol is CC(=O)OC1COCCN(C)C1.CCOC1COCCN(C)C1.CN1CCOCC(O)(C2CC2)C1.CN1CCOCC(OCCO)C1.COC1COCCN(C)C1.COCCOC1COCCN(C)C1.
What is the InChIKey of 6-cyclopropyl-4-methyl-1,4-oxazepan-6-ol;6-ethoxy-4-methyl-1,4-oxazepane;6-(2-methoxyethoxy)-4-methyl-1,4-oxazepane;6-methoxy-4-methyl-1,4-oxazepane;(4-methyl-1,4-oxazepan-6-yl) acetate;2-[(4-methyl-1,4-oxazepan-6-yl)oxy]ethanol?
The InChIKey is HRMZVGVAGNTMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3.C9H17NO2.C8H15NO3.C8H17NO3.C8H17NO2.C7H15NO2/c1-10-3-4-12-8-9(7-10)13-6-5-11-2;1-10-4-5-12-7-9(11,6-10)8-2-3-8;1-7(10)12-8-5-9(2)3-4-11-6-8;1-9-2-4-11-7-8(6-9)12-5-3-10;1-3-11-8-6-9(2)4-5-10-7-8;1-8-3-4-10-6-7(5-8)9-2/h9H,3-8H2,1-2H3;8,11H,2-7H2,1H3;8H,3-6H2,1-2H3;8,10H,2-7H2,1H3;8H,3-7H2,1-2H3;7H,3-6H2,1-2H3.
What are the key properties of 6-cyclopropyl-4-methyl-1,4-oxazepan-6-ol;6-ethoxy-4-methyl-1,4-oxazepane;6-(2-methoxyethoxy)-4-methyl-1,4-oxazepane;6-methoxy-4-methyl-1,4-oxazepane;(4-methyl-1,4-oxazepan-6-yl) acetate;2-[(4-methyl-1,4-oxazepan-6-yl)oxy]ethanol?
6-cyclopropyl-4-methyl-1,4-oxazepan-6-ol;6-ethoxy-4-methyl-1,4-oxazepane;6-(2-methoxyethoxy)-4-methyl-1,4-oxazepane;6-methoxy-4-methyl-1,4-oxazepane;(4-methyl-1,4-oxazepan-6-yl) acetate;2-[(4-methyl-1,4-oxazepan-6-yl)oxy]ethanol has a molecular weight of 1013.37 g/mol, XLogP of -0.41, 12 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-4-methyl-1,4-oxazepan-6-ol;6-ethoxy-4-methyl-1,4-oxazepane;6-(2-methoxyethoxy)-4-methyl-1,4-oxazepane;6-methoxy-4-methyl-1,4-oxazepane;(4-methyl-1,4-oxazepan-6-yl) acetate;2-[(4-methyl-1,4-oxazepan-6-yl)oxy]ethanol is sourced from PubChem (CID 158566259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).