9-methyl-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxylic acid

C14H14O3 — CID 58930780

IUPAC9-methyl-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxylic acid
SMILESCC1(C(=O)O)CC2C(=O)CC1c1ccccc12
InChIInChI=1S/C14H14O3/c1-14(13(16)17)7-10-8-4-2-3-5-9(8)11(14)6-12(10)15/h2-5,10-11H,6-7H2,1H3,(H,16,17)
InChIKeyDQKDMIKGPPTDRL-UHFFFAOYSA-N
MW230.26 g/mol
LogP2.32
Rot. Bonds1

About 9-methyl-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxylic acid

9-methyl-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxylic acid (PubChem CID 58930780) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is 9-methyl-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxylic acid.

Molecular Properties

Compound Name9-methyl-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxylic acid
PubChem CID58930780
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name9-methyl-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxylic acid
SMILESCC1(C(=O)O)CC2C(=O)CC1c1ccccc12
InChIInChI=1S/C14H14O3/c1-14(13(16)17)7-10-8-4-2-3-5-9(8)11(14)6-12(10)15/h2-5,10-11H,6-7H2,1H3,(H,16,17)
InChIKeyDQKDMIKGPPTDRL-UHFFFAOYSA-N
XLogP2.32
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxylic acid?
The IUPAC name of 9-methyl-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxylic acid (CID 58930780) is 9-methyl-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxylic acid.
What is the SMILES notation for 9-methyl-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxylic acid?
The canonical SMILES for 9-methyl-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxylic acid is CC1(C(=O)O)CC2C(=O)CC1c1ccccc12.
What is the InChIKey of 9-methyl-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxylic acid?
The InChIKey is DQKDMIKGPPTDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3/c1-14(13(16)17)7-10-8-4-2-3-5-9(8)11(14)6-12(10)15/h2-5,10-11H,6-7H2,1H3,(H,16,17).
What are the key properties of 9-methyl-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxylic acid?
9-methyl-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxylic acid has a molecular weight of 230.26 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxylic acid is sourced from PubChem (CID 58930780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).