1-hydroxy-2-methyl-2-pentyl-1-azaspiro[5.5]undecan-4-one

C16H29NO2 — CID 71172608

IUPAC1-hydroxy-2-methyl-2-pentyl-1-azaspiro[5.5]undecan-4-one
SMILESCCCCCC1(C)CC(=O)CC2(CCCCC2)N1O
InChIInChI=1S/C16H29NO2/c1-3-4-6-9-15(2)12-14(18)13-16(17(15)19)10-7-5-8-11-16/h19H,3-13H2,1-2H3
InChIKeyMBCGXCBSPGVFHG-UHFFFAOYSA-N
MW267.41 g/mol
LogP4.08
Rot. Bonds4

About 1-hydroxy-2-methyl-2-pentyl-1-azaspiro[5.5]undecan-4-one

1-hydroxy-2-methyl-2-pentyl-1-azaspiro[5.5]undecan-4-one (PubChem CID 71172608) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is 1-hydroxy-2-methyl-2-pentyl-1-azaspiro[5.5]undecan-4-one.

Molecular Properties

Compound Name1-hydroxy-2-methyl-2-pentyl-1-azaspiro[5.5]undecan-4-one
PubChem CID71172608
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Name1-hydroxy-2-methyl-2-pentyl-1-azaspiro[5.5]undecan-4-one
SMILESCCCCCC1(C)CC(=O)CC2(CCCCC2)N1O
InChIInChI=1S/C16H29NO2/c1-3-4-6-9-15(2)12-14(18)13-16(17(15)19)10-7-5-8-11-16/h19H,3-13H2,1-2H3
InChIKeyMBCGXCBSPGVFHG-UHFFFAOYSA-N
XLogP4.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 54.08
H-Bond Donors ≤ 51
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 1-hydroxy-2-methyl-2-pentyl-1-azaspiro[5.5]undecan-4-one?
The IUPAC name of 1-hydroxy-2-methyl-2-pentyl-1-azaspiro[5.5]undecan-4-one (CID 71172608) is 1-hydroxy-2-methyl-2-pentyl-1-azaspiro[5.5]undecan-4-one.
What is the SMILES notation for 1-hydroxy-2-methyl-2-pentyl-1-azaspiro[5.5]undecan-4-one?
The canonical SMILES for 1-hydroxy-2-methyl-2-pentyl-1-azaspiro[5.5]undecan-4-one is CCCCCC1(C)CC(=O)CC2(CCCCC2)N1O.
What is the InChIKey of 1-hydroxy-2-methyl-2-pentyl-1-azaspiro[5.5]undecan-4-one?
The InChIKey is MBCGXCBSPGVFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO2/c1-3-4-6-9-15(2)12-14(18)13-16(17(15)19)10-7-5-8-11-16/h19H,3-13H2,1-2H3.
What are the key properties of 1-hydroxy-2-methyl-2-pentyl-1-azaspiro[5.5]undecan-4-one?
1-hydroxy-2-methyl-2-pentyl-1-azaspiro[5.5]undecan-4-one has a molecular weight of 267.41 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-methyl-2-pentyl-1-azaspiro[5.5]undecan-4-one is sourced from PubChem (CID 71172608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).