1-[2-hydroxy-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]piperidin-4-one;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane;piperidin-4-one

C36H66N2O6 — CID 160615713

IUPAC1-[2-hydroxy-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]piperidin-4-one;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane;piperidin-4-one
SMILESCC1CCC(C(C)C)C(OCC(O)CN2CCC(=O)CC2)C1.CC1CCC(C(C)C)C(OCC2CO2)C1.O=C1CCNCC1
InChIInChI=1S/C18H33NO3.C13H24O2.C5H9NO/c1-13(2)17-5-4-14(3)10-18(17)22-12-16(21)11-19-8-6-15(20)7-9-19;1-9(2)12-5-4-10(3)6-13(12)15-8-11-7-14-11;7-5-1-3-6-4-2-5/h13-14,16-18,21H,4-12H2,1-3H3;9-13H,4-8H2,1-3H3;6H,1-4H2
InChIKeyRGBFXALMVTVHCK-UHFFFAOYSA-N
MW622.93 g/mol
LogP5.29
Rot. Bonds10

About 1-[2-hydroxy-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]piperidin-4-one;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane;piperidin-4-one

1-[2-hydroxy-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]piperidin-4-one;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane;piperidin-4-one (PubChem CID 160615713) has the molecular formula C36H66N2O6 and a molecular weight of 622.93 g/mol. Its IUPAC name is 1-[2-hydroxy-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]piperidin-4-one;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane;piperidin-4-one.

Molecular Properties

Compound Name1-[2-hydroxy-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]piperidin-4-one;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane;piperidin-4-one
PubChem CID160615713
Molecular FormulaC36H66N2O6
Molecular Weight622.93 g/mol
Exact Mass622.49
IUPAC Name1-[2-hydroxy-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]piperidin-4-one;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane;piperidin-4-one
SMILESCC1CCC(C(C)C)C(OCC(O)CN2CCC(=O)CC2)C1.CC1CCC(C(C)C)C(OCC2CO2)C1.O=C1CCNCC1
InChIInChI=1S/C18H33NO3.C13H24O2.C5H9NO/c1-13(2)17-5-4-14(3)10-18(17)22-12-16(21)11-19-8-6-15(20)7-9-19;1-9(2)12-5-4-10(3)6-13(12)15-8-11-7-14-11;7-5-1-3-6-4-2-5/h13-14,16-18,21H,4-12H2,1-3H3;9-13H,4-8H2,1-3H3;6H,1-4H2
InChIKeyRGBFXALMVTVHCK-UHFFFAOYSA-N
XLogP5.29
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.93
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]piperidin-4-one;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane;piperidin-4-one?
The IUPAC name of 1-[2-hydroxy-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]piperidin-4-one;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane;piperidin-4-one (CID 160615713) is 1-[2-hydroxy-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]piperidin-4-one;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane;piperidin-4-one.
What is the SMILES notation for 1-[2-hydroxy-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]piperidin-4-one;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane;piperidin-4-one?
The canonical SMILES for 1-[2-hydroxy-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]piperidin-4-one;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane;piperidin-4-one is CC1CCC(C(C)C)C(OCC(O)CN2CCC(=O)CC2)C1.CC1CCC(C(C)C)C(OCC2CO2)C1.O=C1CCNCC1.
What is the InChIKey of 1-[2-hydroxy-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]piperidin-4-one;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane;piperidin-4-one?
The InChIKey is RGBFXALMVTVHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO3.C13H24O2.C5H9NO/c1-13(2)17-5-4-14(3)10-18(17)22-12-16(21)11-19-8-6-15(20)7-9-19;1-9(2)12-5-4-10(3)6-13(12)15-8-11-7-14-11;7-5-1-3-6-4-2-5/h13-14,16-18,21H,4-12H2,1-3H3;9-13H,4-8H2,1-3H3;6H,1-4H2.
What are the key properties of 1-[2-hydroxy-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]piperidin-4-one;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane;piperidin-4-one?
1-[2-hydroxy-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]piperidin-4-one;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane;piperidin-4-one has a molecular weight of 622.93 g/mol, XLogP of 5.29, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]piperidin-4-one;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane;piperidin-4-one is sourced from PubChem (CID 160615713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).