1-methyl-3-(2-methylpropoxy)spiro[5.5]undeca-3,10-diene-5,9-dione

C16H22O3 — CID 71393325

IUPAC1-methyl-3-(2-methylpropoxy)spiro[5.5]undeca-3,10-diene-5,9-dione
SMILESCC(C)COC1=CC(=O)C2(C=CC(=O)CC2)C(C)C1
InChIInChI=1S/C16H22O3/c1-11(2)10-19-14-8-12(3)16(15(18)9-14)6-4-13(17)5-7-16/h4,6,9,11-12H,5,7-8,10H2,1-3H3
InChIKeyXQIGIWBYXIJREF-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.06
Rot. Bonds3

About 1-methyl-3-(2-methylpropoxy)spiro[5.5]undeca-3,10-diene-5,9-dione

1-methyl-3-(2-methylpropoxy)spiro[5.5]undeca-3,10-diene-5,9-dione (PubChem CID 71393325) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-methyl-3-(2-methylpropoxy)spiro[5.5]undeca-3,10-diene-5,9-dione.

Molecular Properties

Compound Name1-methyl-3-(2-methylpropoxy)spiro[5.5]undeca-3,10-diene-5,9-dione
PubChem CID71393325
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name1-methyl-3-(2-methylpropoxy)spiro[5.5]undeca-3,10-diene-5,9-dione
SMILESCC(C)COC1=CC(=O)C2(C=CC(=O)CC2)C(C)C1
InChIInChI=1S/C16H22O3/c1-11(2)10-19-14-8-12(3)16(15(18)9-14)6-4-13(17)5-7-16/h4,6,9,11-12H,5,7-8,10H2,1-3H3
InChIKeyXQIGIWBYXIJREF-UHFFFAOYSA-N
XLogP3.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-methylpropoxy)spiro[5.5]undeca-3,10-diene-5,9-dione?
The IUPAC name of 1-methyl-3-(2-methylpropoxy)spiro[5.5]undeca-3,10-diene-5,9-dione (CID 71393325) is 1-methyl-3-(2-methylpropoxy)spiro[5.5]undeca-3,10-diene-5,9-dione.
What is the SMILES notation for 1-methyl-3-(2-methylpropoxy)spiro[5.5]undeca-3,10-diene-5,9-dione?
The canonical SMILES for 1-methyl-3-(2-methylpropoxy)spiro[5.5]undeca-3,10-diene-5,9-dione is CC(C)COC1=CC(=O)C2(C=CC(=O)CC2)C(C)C1.
What is the InChIKey of 1-methyl-3-(2-methylpropoxy)spiro[5.5]undeca-3,10-diene-5,9-dione?
The InChIKey is XQIGIWBYXIJREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-11(2)10-19-14-8-12(3)16(15(18)9-14)6-4-13(17)5-7-16/h4,6,9,11-12H,5,7-8,10H2,1-3H3.
What are the key properties of 1-methyl-3-(2-methylpropoxy)spiro[5.5]undeca-3,10-diene-5,9-dione?
1-methyl-3-(2-methylpropoxy)spiro[5.5]undeca-3,10-diene-5,9-dione has a molecular weight of 262.35 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-methylpropoxy)spiro[5.5]undeca-3,10-diene-5,9-dione is sourced from PubChem (CID 71393325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).