4-methoxy-8,8-dimethyl-9-oxobicyclo[3.3.1]nona-1,3-dien-2-olate

C12H15O3- — CID 135013988

IUPAC4-methoxy-8,8-dimethyl-9-oxobicyclo[3.3.1]nona-1,3-dien-2-olate
SMILESCOC1=CC([O-])=C2C(=O)C1CCC2(C)C
InChIInChI=1S/C12H16O3/c1-12(2)5-4-7-9(15-3)6-8(13)10(12)11(7)14/h6-7,13H,4-5H2,1-3H3/p-1
InChIKeyKWSSFPHASURWPI-UHFFFAOYSA-M
MW207.25 g/mol
LogP1.15
Rot. Bonds1

About 4-methoxy-8,8-dimethyl-9-oxobicyclo[3.3.1]nona-1,3-dien-2-olate

4-methoxy-8,8-dimethyl-9-oxobicyclo[3.3.1]nona-1,3-dien-2-olate (PubChem CID 135013988) has the molecular formula C12H15O3- and a molecular weight of 207.25 g/mol. Its IUPAC name is 4-methoxy-8,8-dimethyl-9-oxobicyclo[3.3.1]nona-1,3-dien-2-olate.

Molecular Properties

Compound Name4-methoxy-8,8-dimethyl-9-oxobicyclo[3.3.1]nona-1,3-dien-2-olate
PubChem CID135013988
Molecular FormulaC12H15O3-
Molecular Weight207.25 g/mol
Exact Mass207.10
IUPAC Name4-methoxy-8,8-dimethyl-9-oxobicyclo[3.3.1]nona-1,3-dien-2-olate
SMILESCOC1=CC([O-])=C2C(=O)C1CCC2(C)C
InChIInChI=1S/C12H16O3/c1-12(2)5-4-7-9(15-3)6-8(13)10(12)11(7)14/h6-7,13H,4-5H2,1-3H3/p-1
InChIKeyKWSSFPHASURWPI-UHFFFAOYSA-M
XLogP1.15
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-methoxy-8,8-dimethyl-9-oxobicyclo[3.3.1]nona-1,3-dien-2-olate with MolForge

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Related Compounds

(5S)-2-methoxy-6,6-dimethyl-4-oxobicyclo[3.3.1]nona-1(9),2-dien-9-olate
CID 135013990
(5R)-4-methoxy-6,6-dimethyl-9-oxobicyclo[3.3.1]nona-1,3-dien-2-olate
CID 135014228
2-Methoxy-8,8-dimethyl-4-oxobicyclo[3.3.1]nona-1(9),2-dien-9-olate
CID 135039808
2-Hydroxy-4-methoxy-8,8-dimethylbicyclo[3.3.1]nona-1,3-dien-9-one
CID 135013989
(1S)-9-hydroxy-4-methoxy-8,8-dimethylbicyclo[3.3.1]nona-3,5(9)-dien-2-one
CID 135013991
(5R)-2-hydroxy-4-methoxy-6,6-dimethylbicyclo[3.3.1]nona-1,3-dien-9-one
CID 135014229
9-Hydroxy-4-methoxy-6,6-dimethylbicyclo[3.3.1]nona-3,5(9)-dien-2-one
CID 135039809

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-8,8-dimethyl-9-oxobicyclo[3.3.1]nona-1,3-dien-2-olate?
The IUPAC name of 4-methoxy-8,8-dimethyl-9-oxobicyclo[3.3.1]nona-1,3-dien-2-olate (CID 135013988) is 4-methoxy-8,8-dimethyl-9-oxobicyclo[3.3.1]nona-1,3-dien-2-olate.
What is the SMILES notation for 4-methoxy-8,8-dimethyl-9-oxobicyclo[3.3.1]nona-1,3-dien-2-olate?
The canonical SMILES for 4-methoxy-8,8-dimethyl-9-oxobicyclo[3.3.1]nona-1,3-dien-2-olate is COC1=CC([O-])=C2C(=O)C1CCC2(C)C.
What is the InChIKey of 4-methoxy-8,8-dimethyl-9-oxobicyclo[3.3.1]nona-1,3-dien-2-olate?
The InChIKey is KWSSFPHASURWPI-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16O3/c1-12(2)5-4-7-9(15-3)6-8(13)10(12)11(7)14/h6-7,13H,4-5H2,1-3H3/p-1.
What are the key properties of 4-methoxy-8,8-dimethyl-9-oxobicyclo[3.3.1]nona-1,3-dien-2-olate?
4-methoxy-8,8-dimethyl-9-oxobicyclo[3.3.1]nona-1,3-dien-2-olate has a molecular weight of 207.25 g/mol, XLogP of 1.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-8,8-dimethyl-9-oxobicyclo[3.3.1]nona-1,3-dien-2-olate is sourced from PubChem (CID 135013988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).