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

C17H20O5Zn — CID 67884422

IUPAC4-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-4-oxobutanoic acid;zinc
SMILESCOc1cc(C(=O)CCC(=O)O)c(OC)c2c1C1CCC2C1.[Zn]
InChIInChI=1S/C17H20O5.Zn/c1-21-13-8-11(12(18)5-6-14(19)20)17(22-2)16-10-4-3-9(7-10)15(13)16;/h8-10H,3-7H2,1-2H3,(H,19,20);
InChIKeyWDYCOZVMVPCPRR-UHFFFAOYSA-N
MW369.73 g/mol
LogP3.11
Rot. Bonds6

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

4-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-4-oxobutanoic acid;zinc (PubChem CID 67884422) has the molecular formula C17H20O5Zn and a molecular weight of 369.73 g/mol. Its IUPAC name is 4-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-4-oxobutanoic acid;zinc.

Molecular Properties

Compound Name4-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-4-oxobutanoic acid;zinc
PubChem CID67884422
Molecular FormulaC17H20O5Zn
Molecular Weight369.73 g/mol
Exact Mass368.06
IUPAC Name4-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-4-oxobutanoic acid;zinc
SMILESCOc1cc(C(=O)CCC(=O)O)c(OC)c2c1C1CCC2C1.[Zn]
InChIInChI=1S/C17H20O5.Zn/c1-21-13-8-11(12(18)5-6-14(19)20)17(22-2)16-10-4-3-9(7-10)15(13)16;/h8-10H,3-7H2,1-2H3,(H,19,20);
InChIKeyWDYCOZVMVPCPRR-UHFFFAOYSA-N
XLogP3.11
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.73
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-2-oxoacetic acid
CID 117442186
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
4-(2-methoxy-4,5-dimethylphenyl)-4-oxobutanoic acid
CID 82049173
4-(2,3-dihydroxy-5-methoxy-4-methylphenyl)-4-oxobutanoic acid
CID 162958445
4-(2-ethoxy-4,5-dimethoxyphenyl)-4-oxobutanoic acid
CID 21430095
2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)acetonitrile
CID 117360041
4-(2-methoxy-4-sulfanylphenyl)-4-oxobutanoic acid
CID 19884844
4-(4-fluoro-2-methoxyphenyl)-4-oxobutanoic acid
CID 177184211
4-(5,6-dimethoxy-4-methyl-1-benzothiophen-2-yl)-4-oxobutanoic acid
CID 134416838
4-[2-methoxy-5-(trifluoromethyl)phenyl]-4-oxobutanoic acid
CID 82262810

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-4-oxobutanoic acid;zinc?
The IUPAC name of 4-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-4-oxobutanoic acid;zinc (CID 67884422) is 4-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-4-oxobutanoic acid;zinc.
What is the SMILES notation for 4-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-4-oxobutanoic acid;zinc?
The canonical SMILES for 4-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-4-oxobutanoic acid;zinc is COc1cc(C(=O)CCC(=O)O)c(OC)c2c1C1CCC2C1.[Zn].
What is the InChIKey of 4-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-4-oxobutanoic acid;zinc?
The InChIKey is WDYCOZVMVPCPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5.Zn/c1-21-13-8-11(12(18)5-6-14(19)20)17(22-2)16-10-4-3-9(7-10)15(13)16;/h8-10H,3-7H2,1-2H3,(H,19,20);.
What are the key properties of 4-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-4-oxobutanoic acid;zinc?
4-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-4-oxobutanoic acid;zinc has a molecular weight of 369.73 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-4-oxobutanoic acid;zinc is sourced from PubChem (CID 67884422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).