4-(3,5-dimethoxyphenyl)-2-oxocyclohexa-3,5-diene-1,3-dicarboxylic acid

C16H14O7 — CID 175352859

IUPAC4-(3,5-dimethoxyphenyl)-2-oxocyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCOc1cc(OC)cc(C2=C(C(=O)O)C(=O)C(C(=O)O)C=C2)c1
InChIInChI=1S/C16H14O7/c1-22-9-5-8(6-10(7-9)23-2)11-3-4-12(15(18)19)14(17)13(11)16(20)21/h3-7,12H,1-2H3,(H,18,19)(H,20,21)
InChIKeyYZBXGILNIUNIQB-UHFFFAOYSA-N
MW318.28 g/mol
LogP1.38
Rot. Bonds5

About 4-(3,5-dimethoxyphenyl)-2-oxocyclohexa-3,5-diene-1,3-dicarboxylic acid

4-(3,5-dimethoxyphenyl)-2-oxocyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 175352859) has the molecular formula C16H14O7 and a molecular weight of 318.28 g/mol. Its IUPAC name is 4-(3,5-dimethoxyphenyl)-2-oxocyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-(3,5-dimethoxyphenyl)-2-oxocyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID175352859
Molecular FormulaC16H14O7
Molecular Weight318.28 g/mol
Exact Mass318.07
IUPAC Name4-(3,5-dimethoxyphenyl)-2-oxocyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCOc1cc(OC)cc(C2=C(C(=O)O)C(=O)C(C(=O)O)C=C2)c1
InChIInChI=1S/C16H14O7/c1-22-9-5-8(6-10(7-9)23-2)11-3-4-12(15(18)19)14(17)13(11)16(20)21/h3-7,12H,1-2H3,(H,18,19)(H,20,21)
InChIKeyYZBXGILNIUNIQB-UHFFFAOYSA-N
XLogP1.38
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethoxyphenyl)-2-oxocyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 4-(3,5-dimethoxyphenyl)-2-oxocyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 175352859) is 4-(3,5-dimethoxyphenyl)-2-oxocyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-(3,5-dimethoxyphenyl)-2-oxocyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 4-(3,5-dimethoxyphenyl)-2-oxocyclohexa-3,5-diene-1,3-dicarboxylic acid is COc1cc(OC)cc(C2=C(C(=O)O)C(=O)C(C(=O)O)C=C2)c1.
What is the InChIKey of 4-(3,5-dimethoxyphenyl)-2-oxocyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is YZBXGILNIUNIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O7/c1-22-9-5-8(6-10(7-9)23-2)11-3-4-12(15(18)19)14(17)13(11)16(20)21/h3-7,12H,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 4-(3,5-dimethoxyphenyl)-2-oxocyclohexa-3,5-diene-1,3-dicarboxylic acid?
4-(3,5-dimethoxyphenyl)-2-oxocyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 318.28 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethoxyphenyl)-2-oxocyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 175352859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).