2,2-diethyl-4-methyloxane;ethane;1-[(8R)-8-methyl-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;propan-2-one

C29H61NO4 — CID 169125959

IUPAC2,2-diethyl-4-methyloxane;ethane;1-[(8R)-8-methyl-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;propan-2-one
SMILESCC.CC.CC.CC(=O)N1CC2(C[C@H](C)CCO2)C1.CC(C)=O.CCC1(CC)CC(C)CCO1
InChIInChI=1S/C10H17NO2.C10H20O.C3H6O.3C2H6/c1-8-3-4-13-10(5-8)6-11(7-10)9(2)12;1-4-10(5-2)8-9(3)6-7-11-10;1-3(2)4;3*1-2/h8H,3-7H2,1-2H3;9H,4-8H2,1-3H3;1-2H3;3*1-2H3/t8-;;;;;/m1...../s1
InChIKeyKKEOEBVYQQVAFH-TXSOQRAVSA-N
MW487.81 g/mol
LogP7.70
Rot. Bonds2

About 2,2-diethyl-4-methyloxane;ethane;1-[(8R)-8-methyl-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;propan-2-one

2,2-diethyl-4-methyloxane;ethane;1-[(8R)-8-methyl-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;propan-2-one (PubChem CID 169125959) has the molecular formula C29H61NO4 and a molecular weight of 487.81 g/mol. Its IUPAC name is 2,2-diethyl-4-methyloxane;ethane;1-[(8R)-8-methyl-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;propan-2-one.

Molecular Properties

Compound Name2,2-diethyl-4-methyloxane;ethane;1-[(8R)-8-methyl-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;propan-2-one
PubChem CID169125959
Molecular FormulaC29H61NO4
Molecular Weight487.81 g/mol
Exact Mass487.46
IUPAC Name2,2-diethyl-4-methyloxane;ethane;1-[(8R)-8-methyl-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;propan-2-one
SMILESCC.CC.CC.CC(=O)N1CC2(C[C@H](C)CCO2)C1.CC(C)=O.CCC1(CC)CC(C)CCO1
InChIInChI=1S/C10H17NO2.C10H20O.C3H6O.3C2H6/c1-8-3-4-13-10(5-8)6-11(7-10)9(2)12;1-4-10(5-2)8-9(3)6-7-11-10;1-3(2)4;3*1-2/h8H,3-7H2,1-2H3;9H,4-8H2,1-3H3;1-2H3;3*1-2H3/t8-;;;;;/m1...../s1
InChIKeyKKEOEBVYQQVAFH-TXSOQRAVSA-N
XLogP7.70
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.81
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-methyloxane;ethane;1-[(8R)-8-methyl-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;propan-2-one?
The IUPAC name of 2,2-diethyl-4-methyloxane;ethane;1-[(8R)-8-methyl-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;propan-2-one (CID 169125959) is 2,2-diethyl-4-methyloxane;ethane;1-[(8R)-8-methyl-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;propan-2-one.
What is the SMILES notation for 2,2-diethyl-4-methyloxane;ethane;1-[(8R)-8-methyl-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;propan-2-one?
The canonical SMILES for 2,2-diethyl-4-methyloxane;ethane;1-[(8R)-8-methyl-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;propan-2-one is CC.CC.CC.CC(=O)N1CC2(C[C@H](C)CCO2)C1.CC(C)=O.CCC1(CC)CC(C)CCO1.
What is the InChIKey of 2,2-diethyl-4-methyloxane;ethane;1-[(8R)-8-methyl-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;propan-2-one?
The InChIKey is KKEOEBVYQQVAFH-TXSOQRAVSA-N. The full InChI is InChI=1S/C10H17NO2.C10H20O.C3H6O.3C2H6/c1-8-3-4-13-10(5-8)6-11(7-10)9(2)12;1-4-10(5-2)8-9(3)6-7-11-10;1-3(2)4;3*1-2/h8H,3-7H2,1-2H3;9H,4-8H2,1-3H3;1-2H3;3*1-2H3/t8-;;;;;/m1...../s1.
What are the key properties of 2,2-diethyl-4-methyloxane;ethane;1-[(8R)-8-methyl-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;propan-2-one?
2,2-diethyl-4-methyloxane;ethane;1-[(8R)-8-methyl-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;propan-2-one has a molecular weight of 487.81 g/mol, XLogP of 7.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-methyloxane;ethane;1-[(8R)-8-methyl-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;propan-2-one is sourced from PubChem (CID 169125959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).