ethane;2-methoxyethanol;methyl 4-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-4-(1-hydroxy-2-methylpropan-2-yl)oxypiperidin-1-yl]-4-oxobutanoate;propane

C27H57NO9 — CID 143134171

IUPACethane;2-methoxyethanol;methyl 4-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-4-(1-hydroxy-2-methylpropan-2-yl)oxypiperidin-1-yl]-4-oxobutanoate;propane
SMILESCC.CCC.COC(=O)CCC(=O)N1CCC(OC(C)(C)CO)(OC(C)(C)CCO)CC1.COCCO
InChIInChI=1S/C19H35NO7.C3H8O2.C3H8.C2H6/c1-17(2,10-13-21)26-19(27-18(3,4)14-22)8-11-20(12-9-19)15(23)6-7-16(24)25-5;1-5-3-2-4;1-3-2;1-2/h21-22H,6-14H2,1-5H3;4H,2-3H2,1H3;3H2,1-2H3;1-2H3
InChIKeyOTHCSEHVGVICSX-UHFFFAOYSA-N
MW539.75 g/mol
LogP3.29
Rot. Bonds12

About ethane;2-methoxyethanol;methyl 4-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-4-(1-hydroxy-2-methylpropan-2-yl)oxypiperidin-1-yl]-4-oxobutanoate;propane

ethane;2-methoxyethanol;methyl 4-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-4-(1-hydroxy-2-methylpropan-2-yl)oxypiperidin-1-yl]-4-oxobutanoate;propane (PubChem CID 143134171) has the molecular formula C27H57NO9 and a molecular weight of 539.75 g/mol. Its IUPAC name is ethane;2-methoxyethanol;methyl 4-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-4-(1-hydroxy-2-methylpropan-2-yl)oxypiperidin-1-yl]-4-oxobutanoate;propane.

Molecular Properties

Compound Nameethane;2-methoxyethanol;methyl 4-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-4-(1-hydroxy-2-methylpropan-2-yl)oxypiperidin-1-yl]-4-oxobutanoate;propane
PubChem CID143134171
Molecular FormulaC27H57NO9
Molecular Weight539.75 g/mol
Exact Mass539.40
IUPAC Nameethane;2-methoxyethanol;methyl 4-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-4-(1-hydroxy-2-methylpropan-2-yl)oxypiperidin-1-yl]-4-oxobutanoate;propane
SMILESCC.CCC.COC(=O)CCC(=O)N1CCC(OC(C)(C)CO)(OC(C)(C)CCO)CC1.COCCO
InChIInChI=1S/C19H35NO7.C3H8O2.C3H8.C2H6/c1-17(2,10-13-21)26-19(27-18(3,4)14-22)8-11-20(12-9-19)15(23)6-7-16(24)25-5;1-5-3-2-4;1-3-2;1-2/h21-22H,6-14H2,1-5H3;4H,2-3H2,1H3;3H2,1-2H3;1-2H3
InChIKeyOTHCSEHVGVICSX-UHFFFAOYSA-N
XLogP3.29
TPSA134.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.75
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethane;2-methoxyethanol;methyl 4-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-4-(1-hydroxy-2-methylpropan-2-yl)oxypiperidin-1-yl]-4-oxobutanoate;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methoxyethanol;methyl 4-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-4-(1-hydroxy-2-methylpropan-2-yl)oxypiperidin-1-yl]-4-oxobutanoate;propane?
The IUPAC name of ethane;2-methoxyethanol;methyl 4-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-4-(1-hydroxy-2-methylpropan-2-yl)oxypiperidin-1-yl]-4-oxobutanoate;propane (CID 143134171) is ethane;2-methoxyethanol;methyl 4-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-4-(1-hydroxy-2-methylpropan-2-yl)oxypiperidin-1-yl]-4-oxobutanoate;propane.
What is the SMILES notation for ethane;2-methoxyethanol;methyl 4-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-4-(1-hydroxy-2-methylpropan-2-yl)oxypiperidin-1-yl]-4-oxobutanoate;propane?
The canonical SMILES for ethane;2-methoxyethanol;methyl 4-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-4-(1-hydroxy-2-methylpropan-2-yl)oxypiperidin-1-yl]-4-oxobutanoate;propane is CC.CCC.COC(=O)CCC(=O)N1CCC(OC(C)(C)CO)(OC(C)(C)CCO)CC1.COCCO.
What is the InChIKey of ethane;2-methoxyethanol;methyl 4-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-4-(1-hydroxy-2-methylpropan-2-yl)oxypiperidin-1-yl]-4-oxobutanoate;propane?
The InChIKey is OTHCSEHVGVICSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO7.C3H8O2.C3H8.C2H6/c1-17(2,10-13-21)26-19(27-18(3,4)14-22)8-11-20(12-9-19)15(23)6-7-16(24)25-5;1-5-3-2-4;1-3-2;1-2/h21-22H,6-14H2,1-5H3;4H,2-3H2,1H3;3H2,1-2H3;1-2H3.
What are the key properties of ethane;2-methoxyethanol;methyl 4-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-4-(1-hydroxy-2-methylpropan-2-yl)oxypiperidin-1-yl]-4-oxobutanoate;propane?
ethane;2-methoxyethanol;methyl 4-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-4-(1-hydroxy-2-methylpropan-2-yl)oxypiperidin-1-yl]-4-oxobutanoate;propane has a molecular weight of 539.75 g/mol, XLogP of 3.29, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methoxyethanol;methyl 4-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-4-(1-hydroxy-2-methylpropan-2-yl)oxypiperidin-1-yl]-4-oxobutanoate;propane is sourced from PubChem (CID 143134171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).