4-(3-methylbutoxy)-1-(2-propan-2-yloxy-7-azaspiro[3.5]nonan-7-yl)butan-1-one

C20H37NO3 — CID 169317071

IUPAC4-(3-methylbutoxy)-1-(2-propan-2-yloxy-7-azaspiro[3.5]nonan-7-yl)butan-1-one
SMILESCC(C)CCOCCCC(=O)N1CCC2(CC1)CC(OC(C)C)C2
InChIInChI=1S/C20H37NO3/c1-16(2)7-13-23-12-5-6-19(22)21-10-8-20(9-11-21)14-18(15-20)24-17(3)4/h16-18H,5-15H2,1-4H3
InChIKeyZWQGRUMTVPLVAC-UHFFFAOYSA-N
MW339.52 g/mol
LogP4.03
Rot. Bonds9

About 4-(3-methylbutoxy)-1-(2-propan-2-yloxy-7-azaspiro[3.5]nonan-7-yl)butan-1-one

4-(3-methylbutoxy)-1-(2-propan-2-yloxy-7-azaspiro[3.5]nonan-7-yl)butan-1-one (PubChem CID 169317071) has the molecular formula C20H37NO3 and a molecular weight of 339.52 g/mol. Its IUPAC name is 4-(3-methylbutoxy)-1-(2-propan-2-yloxy-7-azaspiro[3.5]nonan-7-yl)butan-1-one.

Molecular Properties

Compound Name4-(3-methylbutoxy)-1-(2-propan-2-yloxy-7-azaspiro[3.5]nonan-7-yl)butan-1-one
PubChem CID169317071
Molecular FormulaC20H37NO3
Molecular Weight339.52 g/mol
Exact Mass339.28
IUPAC Name4-(3-methylbutoxy)-1-(2-propan-2-yloxy-7-azaspiro[3.5]nonan-7-yl)butan-1-one
SMILESCC(C)CCOCCCC(=O)N1CCC2(CC1)CC(OC(C)C)C2
InChIInChI=1S/C20H37NO3/c1-16(2)7-13-23-12-5-6-19(22)21-10-8-20(9-11-21)14-18(15-20)24-17(3)4/h16-18H,5-15H2,1-4H3
InChIKeyZWQGRUMTVPLVAC-UHFFFAOYSA-N
XLogP4.03
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.52
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutoxy)-1-(2-propan-2-yloxy-7-azaspiro[3.5]nonan-7-yl)butan-1-one?
The IUPAC name of 4-(3-methylbutoxy)-1-(2-propan-2-yloxy-7-azaspiro[3.5]nonan-7-yl)butan-1-one (CID 169317071) is 4-(3-methylbutoxy)-1-(2-propan-2-yloxy-7-azaspiro[3.5]nonan-7-yl)butan-1-one.
What is the SMILES notation for 4-(3-methylbutoxy)-1-(2-propan-2-yloxy-7-azaspiro[3.5]nonan-7-yl)butan-1-one?
The canonical SMILES for 4-(3-methylbutoxy)-1-(2-propan-2-yloxy-7-azaspiro[3.5]nonan-7-yl)butan-1-one is CC(C)CCOCCCC(=O)N1CCC2(CC1)CC(OC(C)C)C2.
What is the InChIKey of 4-(3-methylbutoxy)-1-(2-propan-2-yloxy-7-azaspiro[3.5]nonan-7-yl)butan-1-one?
The InChIKey is ZWQGRUMTVPLVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO3/c1-16(2)7-13-23-12-5-6-19(22)21-10-8-20(9-11-21)14-18(15-20)24-17(3)4/h16-18H,5-15H2,1-4H3.
What are the key properties of 4-(3-methylbutoxy)-1-(2-propan-2-yloxy-7-azaspiro[3.5]nonan-7-yl)butan-1-one?
4-(3-methylbutoxy)-1-(2-propan-2-yloxy-7-azaspiro[3.5]nonan-7-yl)butan-1-one has a molecular weight of 339.52 g/mol, XLogP of 4.03, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutoxy)-1-(2-propan-2-yloxy-7-azaspiro[3.5]nonan-7-yl)butan-1-one is sourced from PubChem (CID 169317071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).