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

C12H15O3- — CID 135039808

IUPAC2-methoxy-8,8-dimethyl-4-oxobicyclo[3.3.1]nona-1(9),2-dien-9-olate
SMILESCOC1=CC(=O)C2CCC(C)(C)C1=C2[O-]
InChIInChI=1S/C12H16O3/c1-12(2)5-4-7-8(13)6-9(15-3)10(12)11(7)14/h6-7,14H,4-5H2,1-3H3/p-1
InChIKeyXMLIUJQKCSVLMK-UHFFFAOYSA-M
MW207.25 g/mol
LogP1.15
Rot. Bonds1

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

2-methoxy-8,8-dimethyl-4-oxobicyclo[3.3.1]nona-1(9),2-dien-9-olate (PubChem CID 135039808) has the molecular formula C12H15O3- and a molecular weight of 207.25 g/mol. Its IUPAC name is 2-methoxy-8,8-dimethyl-4-oxobicyclo[3.3.1]nona-1(9),2-dien-9-olate.

Molecular Properties

Compound Name2-methoxy-8,8-dimethyl-4-oxobicyclo[3.3.1]nona-1(9),2-dien-9-olate
PubChem CID135039808
Molecular FormulaC12H15O3-
Molecular Weight207.25 g/mol
Exact Mass207.10
IUPAC Name2-methoxy-8,8-dimethyl-4-oxobicyclo[3.3.1]nona-1(9),2-dien-9-olate
SMILESCOC1=CC(=O)C2CCC(C)(C)C1=C2[O-]
InChIInChI=1S/C12H16O3/c1-12(2)5-4-7-8(13)6-9(15-3)10(12)11(7)14/h6-7,14H,4-5H2,1-3H3/p-1
InChIKeyXMLIUJQKCSVLMK-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

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Related Compounds

5,5-Difluoro-7-methoxy-2,2-dimethyl-3,4-dihydroinden-1-one
CID 69350958
4-Methoxy-8,8-dimethyl-9-oxobicyclo[3.3.1]nona-1,3-dien-2-olate
CID 135013988
(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
3-(2,4-Dimethyl-6-oxocyclohexen-1-yl)-7,8-dihydroisochromen-6-one
CID 58491585
1-(4-methoxy-6,6-dimethyl-7H-cyclopenta[c]pyran-5-yl)-2-methylpropan-1-one
CID 69565526
9-Hydroxy-4-methoxy-1,7-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-3-(2-methylpropanoyl)bicyclo[3.3.1]nona-3,5(9)-dien-2-one
CID 70299414
7-Methoxy-4-methyl-2,3,4,5-tetrahydroinden-1-one
CID 141318141
6-Ethyl-2,3,5,6-tetrahydrochromen-4-one
CID 143275947
8-Methyl-6-propyl-2,3,5,6-tetrahydrochromen-4-one
CID 166655525
8-Methoxy-4a-methyl-3,4,5,6-tetrahydronaphthalen-2-one
CID 10104038
(5E)-5-methoxy-1-methyl-1,2,3,8,9,10-hexahydrobenzo[8]annulene-4,7-dione
CID 10933414

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-8,8-dimethyl-4-oxobicyclo[3.3.1]nona-1(9),2-dien-9-olate?
The IUPAC name of 2-methoxy-8,8-dimethyl-4-oxobicyclo[3.3.1]nona-1(9),2-dien-9-olate (CID 135039808) is 2-methoxy-8,8-dimethyl-4-oxobicyclo[3.3.1]nona-1(9),2-dien-9-olate.
What is the SMILES notation for 2-methoxy-8,8-dimethyl-4-oxobicyclo[3.3.1]nona-1(9),2-dien-9-olate?
The canonical SMILES for 2-methoxy-8,8-dimethyl-4-oxobicyclo[3.3.1]nona-1(9),2-dien-9-olate is COC1=CC(=O)C2CCC(C)(C)C1=C2[O-].
What is the InChIKey of 2-methoxy-8,8-dimethyl-4-oxobicyclo[3.3.1]nona-1(9),2-dien-9-olate?
The InChIKey is XMLIUJQKCSVLMK-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16O3/c1-12(2)5-4-7-8(13)6-9(15-3)10(12)11(7)14/h6-7,14H,4-5H2,1-3H3/p-1.
What are the key properties of 2-methoxy-8,8-dimethyl-4-oxobicyclo[3.3.1]nona-1(9),2-dien-9-olate?
2-methoxy-8,8-dimethyl-4-oxobicyclo[3.3.1]nona-1(9),2-dien-9-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 2-methoxy-8,8-dimethyl-4-oxobicyclo[3.3.1]nona-1(9),2-dien-9-olate is sourced from PubChem (CID 135039808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).