4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-phenylbutanoic acid

C19H20O6 — CID 21290548

IUPAC4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-phenylbutanoic acid
SMILESCOC1=C(OC)C(=O)C(C(CCC(=O)O)c2ccccc2)=C(C)C1=O
InChIInChI=1S/C19H20O6/c1-11-15(17(23)19(25-3)18(24-2)16(11)22)13(9-10-14(20)21)12-7-5-4-6-8-12/h4-8,13H,9-10H2,1-3H3,(H,20,21)
InChIKeyLTZWZLMNYYAVLP-UHFFFAOYSA-N
MW344.36 g/mol
LogP2.61
Rot. Bonds7

About 4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-phenylbutanoic acid

4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-phenylbutanoic acid (PubChem CID 21290548) has the molecular formula C19H20O6 and a molecular weight of 344.36 g/mol. Its IUPAC name is 4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-phenylbutanoic acid.

Molecular Properties

Compound Name4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-phenylbutanoic acid
PubChem CID21290548
Molecular FormulaC19H20O6
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Name4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-phenylbutanoic acid
SMILESCOC1=C(OC)C(=O)C(C(CCC(=O)O)c2ccccc2)=C(C)C1=O
InChIInChI=1S/C19H20O6/c1-11-15(17(23)19(25-3)18(24-2)16(11)22)13(9-10-14(20)21)12-7-5-4-6-8-12/h4-8,13H,9-10H2,1-3H3,(H,20,21)
InChIKeyLTZWZLMNYYAVLP-UHFFFAOYSA-N
XLogP2.61
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-phenylbutanoic acid?
The IUPAC name of 4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-phenylbutanoic acid (CID 21290548) is 4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-phenylbutanoic acid.
What is the SMILES notation for 4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-phenylbutanoic acid?
The canonical SMILES for 4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-phenylbutanoic acid is COC1=C(OC)C(=O)C(C(CCC(=O)O)c2ccccc2)=C(C)C1=O.
What is the InChIKey of 4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-phenylbutanoic acid?
The InChIKey is LTZWZLMNYYAVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O6/c1-11-15(17(23)19(25-3)18(24-2)16(11)22)13(9-10-14(20)21)12-7-5-4-6-8-12/h4-8,13H,9-10H2,1-3H3,(H,20,21).
What are the key properties of 4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-phenylbutanoic acid?
4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-phenylbutanoic acid has a molecular weight of 344.36 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-phenylbutanoic acid is sourced from PubChem (CID 21290548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).