2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-2-oxoacetic acid

C15H16O5 — CID 117442186

IUPAC2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-2-oxoacetic acid
SMILESCOc1cc(C(=O)C(=O)O)c(OC)c2c1C1CCC2C1
InChIInChI=1S/C15H16O5/c1-19-10-6-9(13(16)15(17)18)14(20-2)12-8-4-3-7(5-8)11(10)12/h6-8H,3-5H2,1-2H3,(H,17,18)
InChIKeyHBLYWVXZXZYKFH-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.34
Rot. Bonds4

About 2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-2-oxoacetic acid

2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-2-oxoacetic acid (PubChem CID 117442186) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is 2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-2-oxoacetic acid
PubChem CID117442186
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Name2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-2-oxoacetic acid
SMILESCOc1cc(C(=O)C(=O)O)c(OC)c2c1C1CCC2C1
InChIInChI=1S/C15H16O5/c1-19-10-6-9(13(16)15(17)18)14(20-2)12-8-4-3-7(5-8)11(10)12/h6-8H,3-5H2,1-2H3,(H,17,18)
InChIKeyHBLYWVXZXZYKFH-UHFFFAOYSA-N
XLogP2.34
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-4-oxobutanoic acid;zinc
CID 67884422
3-amino-2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)propanoic acid
CID 117470596
2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)ethanol
CID 117373858
1-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)propan-2-ol
CID 117410596
2-(2-cyclopropyloxy-5-fluoro-3-methoxyphenyl)-2-oxoacetic acid
CID 117388271
2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)acetonitrile
CID 117360041
2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetic acid
CID 117400131
2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetic acid
CID 117337071
2-(2-fluoro-3,4-dimethoxyphenyl)-2-oxoacetic acid
CID 117328183
4-cyclohexyl-3,5-dimethoxybenzoic acid
CID 170351500
2-(4-methoxy-2,3,5-trimethylphenyl)-2-oxoacetic acid
CID 82286864
2-(3,5-dichloro-2-methoxyphenyl)-2-oxoacetic acid
CID 82296770

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-2-oxoacetic acid?
The IUPAC name of 2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-2-oxoacetic acid (CID 117442186) is 2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-2-oxoacetic acid?
The canonical SMILES for 2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-2-oxoacetic acid is COc1cc(C(=O)C(=O)O)c(OC)c2c1C1CCC2C1.
What is the InChIKey of 2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-2-oxoacetic acid?
The InChIKey is HBLYWVXZXZYKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5/c1-19-10-6-9(13(16)15(17)18)14(20-2)12-8-4-3-7(5-8)11(10)12/h6-8H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-2-oxoacetic acid?
2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-2-oxoacetic acid has a molecular weight of 276.29 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-2-oxoacetic acid is sourced from PubChem (CID 117442186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).