(9-tert-butyl-4-oxospiro[4.5]decan-3-yl) benzoate

C21H28O3 — CID 102504833

IUPAC(9-tert-butyl-4-oxospiro[4.5]decan-3-yl) benzoate
SMILESCC(C)(C)C1CCCC2(CCC(OC(=O)c3ccccc3)C2=O)C1
InChIInChI=1S/C21H28O3/c1-20(2,3)16-10-7-12-21(14-16)13-11-17(18(21)22)24-19(23)15-8-5-4-6-9-15/h4-6,8-9,16-17H,7,10-14H2,1-3H3
InChIKeyLVWJOAZBXLALML-UHFFFAOYSA-N
MW328.45 g/mol
LogP4.80
Rot. Bonds2

About (9-tert-butyl-4-oxospiro[4.5]decan-3-yl) benzoate

(9-tert-butyl-4-oxospiro[4.5]decan-3-yl) benzoate (PubChem CID 102504833) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (9-tert-butyl-4-oxospiro[4.5]decan-3-yl) benzoate.

Molecular Properties

Compound Name(9-tert-butyl-4-oxospiro[4.5]decan-3-yl) benzoate
PubChem CID102504833
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(9-tert-butyl-4-oxospiro[4.5]decan-3-yl) benzoate
SMILESCC(C)(C)C1CCCC2(CCC(OC(=O)c3ccccc3)C2=O)C1
InChIInChI=1S/C21H28O3/c1-20(2,3)16-10-7-12-21(14-16)13-11-17(18(21)22)24-19(23)15-8-5-4-6-9-15/h4-6,8-9,16-17H,7,10-14H2,1-3H3
InChIKeyLVWJOAZBXLALML-UHFFFAOYSA-N
XLogP4.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,5S)-5-tert-butyl-2-oxocyclohexyl] benzoate
CID 11500059
[(1R,3R)-3-tert-butylcyclohexyl] benzoate
CID 90714659
(4-oxospiro[4.4]nonan-3-yl) 4-nitrobenzoate
CID 15183755
(3-methoxy-4-methyl-2-oxocyclohex-3-en-1-yl) benzoate
CID 10264576
[(3R)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 155713089
[(1R,3S)-3-methyl-2-oxo-3-phenylcyclohexyl] 4-nitrobenzoate
CID 10991812
(4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) benzoate
CID 10685492
(2-oxocycloheptyl) benzoate
CID 12723134
[3-amino-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxocyclohexyl] benzoate
CID 175078926
[(3-tert-butylcyclobutylidene)amino] benzoate
CID 102015578
(4-hydroxy-4-methylcyclohexyl) benzoate
CID 13082683
(3-oxo-1,2-dihydroinden-2-yl) benzoate
CID 76516726

Frequently Asked Questions

What is the IUPAC name of (9-tert-butyl-4-oxospiro[4.5]decan-3-yl) benzoate?
The IUPAC name of (9-tert-butyl-4-oxospiro[4.5]decan-3-yl) benzoate (CID 102504833) is (9-tert-butyl-4-oxospiro[4.5]decan-3-yl) benzoate.
What is the SMILES notation for (9-tert-butyl-4-oxospiro[4.5]decan-3-yl) benzoate?
The canonical SMILES for (9-tert-butyl-4-oxospiro[4.5]decan-3-yl) benzoate is CC(C)(C)C1CCCC2(CCC(OC(=O)c3ccccc3)C2=O)C1.
What is the InChIKey of (9-tert-butyl-4-oxospiro[4.5]decan-3-yl) benzoate?
The InChIKey is LVWJOAZBXLALML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O3/c1-20(2,3)16-10-7-12-21(14-16)13-11-17(18(21)22)24-19(23)15-8-5-4-6-9-15/h4-6,8-9,16-17H,7,10-14H2,1-3H3.
What are the key properties of (9-tert-butyl-4-oxospiro[4.5]decan-3-yl) benzoate?
(9-tert-butyl-4-oxospiro[4.5]decan-3-yl) benzoate has a molecular weight of 328.45 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9-tert-butyl-4-oxospiro[4.5]decan-3-yl) benzoate is sourced from PubChem (CID 102504833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).