ethane;ethanol;2-ethoxyethanol;methyl 4-[4-ethoxy-4-(1-hydroxy-2-methylpropan-2-yl)oxypiperidin-1-yl]-4-oxobutanoate;propane

C27H59NO9 — CID 143134173

IUPACethane;ethanol;2-ethoxyethanol;methyl 4-[4-ethoxy-4-(1-hydroxy-2-methylpropan-2-yl)oxypiperidin-1-yl]-4-oxobutanoate;propane
SMILESCC.CCC.CCO.CCOC1(OC(C)(C)CO)CCN(C(=O)CCC(=O)OC)CC1.CCOCCO
InChIInChI=1S/C16H29NO6.C4H10O2.C3H8.C2H6O.C2H6/c1-5-22-16(23-15(2,3)12-18)8-10-17(11-9-16)13(19)6-7-14(20)21-4;1-2-6-4-3-5;1-3-2;1-2-3;1-2/h18H,5-12H2,1-4H3;5H,2-4H2,1H3;3H2,1-2H3;3H,2H2,1H3;1-2H3
InChIKeyDURPAZAVDIWDNX-UHFFFAOYSA-N
MW541.77 g/mol
LogP3.54
Rot. Bonds11

About ethane;ethanol;2-ethoxyethanol;methyl 4-[4-ethoxy-4-(1-hydroxy-2-methylpropan-2-yl)oxypiperidin-1-yl]-4-oxobutanoate;propane

ethane;ethanol;2-ethoxyethanol;methyl 4-[4-ethoxy-4-(1-hydroxy-2-methylpropan-2-yl)oxypiperidin-1-yl]-4-oxobutanoate;propane (PubChem CID 143134173) has the molecular formula C27H59NO9 and a molecular weight of 541.77 g/mol. Its IUPAC name is ethane;ethanol;2-ethoxyethanol;methyl 4-[4-ethoxy-4-(1-hydroxy-2-methylpropan-2-yl)oxypiperidin-1-yl]-4-oxobutanoate;propane.

Molecular Properties

Compound Nameethane;ethanol;2-ethoxyethanol;methyl 4-[4-ethoxy-4-(1-hydroxy-2-methylpropan-2-yl)oxypiperidin-1-yl]-4-oxobutanoate;propane
PubChem CID143134173
Molecular FormulaC27H59NO9
Molecular Weight541.77 g/mol
Exact Mass541.42
IUPAC Nameethane;ethanol;2-ethoxyethanol;methyl 4-[4-ethoxy-4-(1-hydroxy-2-methylpropan-2-yl)oxypiperidin-1-yl]-4-oxobutanoate;propane
SMILESCC.CCC.CCO.CCOC1(OC(C)(C)CO)CCN(C(=O)CCC(=O)OC)CC1.CCOCCO
InChIInChI=1S/C16H29NO6.C4H10O2.C3H8.C2H6O.C2H6/c1-5-22-16(23-15(2,3)12-18)8-10-17(11-9-16)13(19)6-7-14(20)21-4;1-2-6-4-3-5;1-3-2;1-2-3;1-2/h18H,5-12H2,1-4H3;5H,2-4H2,1H3;3H2,1-2H3;3H,2H2,1H3;1-2H3
InChIKeyDURPAZAVDIWDNX-UHFFFAOYSA-N
XLogP3.54
TPSA134.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.77
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;ethanol;2-ethoxyethanol;methyl 4-[4-ethoxy-4-(1-hydroxy-2-methylpropan-2-yl)oxypiperidin-1-yl]-4-oxobutanoate;propane?
The IUPAC name of ethane;ethanol;2-ethoxyethanol;methyl 4-[4-ethoxy-4-(1-hydroxy-2-methylpropan-2-yl)oxypiperidin-1-yl]-4-oxobutanoate;propane (CID 143134173) is ethane;ethanol;2-ethoxyethanol;methyl 4-[4-ethoxy-4-(1-hydroxy-2-methylpropan-2-yl)oxypiperidin-1-yl]-4-oxobutanoate;propane.
What is the SMILES notation for ethane;ethanol;2-ethoxyethanol;methyl 4-[4-ethoxy-4-(1-hydroxy-2-methylpropan-2-yl)oxypiperidin-1-yl]-4-oxobutanoate;propane?
The canonical SMILES for ethane;ethanol;2-ethoxyethanol;methyl 4-[4-ethoxy-4-(1-hydroxy-2-methylpropan-2-yl)oxypiperidin-1-yl]-4-oxobutanoate;propane is CC.CCC.CCO.CCOC1(OC(C)(C)CO)CCN(C(=O)CCC(=O)OC)CC1.CCOCCO.
What is the InChIKey of ethane;ethanol;2-ethoxyethanol;methyl 4-[4-ethoxy-4-(1-hydroxy-2-methylpropan-2-yl)oxypiperidin-1-yl]-4-oxobutanoate;propane?
The InChIKey is DURPAZAVDIWDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO6.C4H10O2.C3H8.C2H6O.C2H6/c1-5-22-16(23-15(2,3)12-18)8-10-17(11-9-16)13(19)6-7-14(20)21-4;1-2-6-4-3-5;1-3-2;1-2-3;1-2/h18H,5-12H2,1-4H3;5H,2-4H2,1H3;3H2,1-2H3;3H,2H2,1H3;1-2H3.
What are the key properties of ethane;ethanol;2-ethoxyethanol;methyl 4-[4-ethoxy-4-(1-hydroxy-2-methylpropan-2-yl)oxypiperidin-1-yl]-4-oxobutanoate;propane?
ethane;ethanol;2-ethoxyethanol;methyl 4-[4-ethoxy-4-(1-hydroxy-2-methylpropan-2-yl)oxypiperidin-1-yl]-4-oxobutanoate;propane has a molecular weight of 541.77 g/mol, XLogP of 3.54, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethanol;2-ethoxyethanol;methyl 4-[4-ethoxy-4-(1-hydroxy-2-methylpropan-2-yl)oxypiperidin-1-yl]-4-oxobutanoate;propane is sourced from PubChem (CID 143134173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).