8-ethyl-8-hydroxy-3-[4-(2-methylpentan-2-yl)phenyl]spiro[4.5]decan-4-one

C24H36O2 — CID 66580472

IUPAC8-ethyl-8-hydroxy-3-[4-(2-methylpentan-2-yl)phenyl]spiro[4.5]decan-4-one
SMILESCCCC(C)(C)c1ccc(C2CCC3(CCC(O)(CC)CC3)C2=O)cc1
InChIInChI=1S/C24H36O2/c1-5-12-22(3,4)19-9-7-18(8-10-19)20-11-13-23(21(20)25)14-16-24(26,6-2)17-15-23/h7-10,20,26H,5-6,11-17H2,1-4H3
InChIKeyXUPJZBSOILSWQY-UHFFFAOYSA-N
MW356.55 g/mol
LogP5.91
Rot. Bonds5

About 8-ethyl-8-hydroxy-3-[4-(2-methylpentan-2-yl)phenyl]spiro[4.5]decan-4-one

8-ethyl-8-hydroxy-3-[4-(2-methylpentan-2-yl)phenyl]spiro[4.5]decan-4-one (PubChem CID 66580472) has the molecular formula C24H36O2 and a molecular weight of 356.55 g/mol. Its IUPAC name is 8-ethyl-8-hydroxy-3-[4-(2-methylpentan-2-yl)phenyl]spiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-ethyl-8-hydroxy-3-[4-(2-methylpentan-2-yl)phenyl]spiro[4.5]decan-4-one
PubChem CID66580472
Molecular FormulaC24H36O2
Molecular Weight356.55 g/mol
Exact Mass356.27
IUPAC Name8-ethyl-8-hydroxy-3-[4-(2-methylpentan-2-yl)phenyl]spiro[4.5]decan-4-one
SMILESCCCC(C)(C)c1ccc(C2CCC3(CCC(O)(CC)CC3)C2=O)cc1
InChIInChI=1S/C24H36O2/c1-5-12-22(3,4)19-9-7-18(8-10-19)20-11-13-23(21(20)25)14-16-24(26,6-2)17-15-23/h7-10,20,26H,5-6,11-17H2,1-4H3
InChIKeyXUPJZBSOILSWQY-UHFFFAOYSA-N
XLogP5.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-8-hydroxy-3-[4-(2-methylpentan-2-yl)phenyl]spiro[4.5]decan-4-one?
The IUPAC name of 8-ethyl-8-hydroxy-3-[4-(2-methylpentan-2-yl)phenyl]spiro[4.5]decan-4-one (CID 66580472) is 8-ethyl-8-hydroxy-3-[4-(2-methylpentan-2-yl)phenyl]spiro[4.5]decan-4-one.
What is the SMILES notation for 8-ethyl-8-hydroxy-3-[4-(2-methylpentan-2-yl)phenyl]spiro[4.5]decan-4-one?
The canonical SMILES for 8-ethyl-8-hydroxy-3-[4-(2-methylpentan-2-yl)phenyl]spiro[4.5]decan-4-one is CCCC(C)(C)c1ccc(C2CCC3(CCC(O)(CC)CC3)C2=O)cc1.
What is the InChIKey of 8-ethyl-8-hydroxy-3-[4-(2-methylpentan-2-yl)phenyl]spiro[4.5]decan-4-one?
The InChIKey is XUPJZBSOILSWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O2/c1-5-12-22(3,4)19-9-7-18(8-10-19)20-11-13-23(21(20)25)14-16-24(26,6-2)17-15-23/h7-10,20,26H,5-6,11-17H2,1-4H3.
What are the key properties of 8-ethyl-8-hydroxy-3-[4-(2-methylpentan-2-yl)phenyl]spiro[4.5]decan-4-one?
8-ethyl-8-hydroxy-3-[4-(2-methylpentan-2-yl)phenyl]spiro[4.5]decan-4-one has a molecular weight of 356.55 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-8-hydroxy-3-[4-(2-methylpentan-2-yl)phenyl]spiro[4.5]decan-4-one is sourced from PubChem (CID 66580472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).