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

C20H22O6 — CID 14235025

IUPAC5-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-5-phenylpentanoic acid
SMILESCOC1=C(OC)C(=O)C(C(CCCC(=O)O)c2ccccc2)=C(C)C1=O
InChIInChI=1S/C20H22O6/c1-12-16(18(24)20(26-3)19(25-2)17(12)23)14(10-7-11-15(21)22)13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-11H2,1-3H3,(H,21,22)
InChIKeyKSKFDASBPHYPAW-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.00
Rot. Bonds8

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

5-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-5-phenylpentanoic acid (PubChem CID 14235025) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is 5-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-5-phenylpentanoic acid.

Molecular Properties

Compound Name5-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-5-phenylpentanoic acid
PubChem CID14235025
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name5-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-5-phenylpentanoic acid
SMILESCOC1=C(OC)C(=O)C(C(CCCC(=O)O)c2ccccc2)=C(C)C1=O
InChIInChI=1S/C20H22O6/c1-12-16(18(24)20(26-3)19(25-2)17(12)23)14(10-7-11-15(21)22)13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-11H2,1-3H3,(H,21,22)
InChIKeyKSKFDASBPHYPAW-UHFFFAOYSA-N
XLogP3.00
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.00
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 5-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-5-phenylpentanoic acid?
The IUPAC name of 5-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-5-phenylpentanoic acid (CID 14235025) is 5-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-5-phenylpentanoic acid.
What is the SMILES notation for 5-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-5-phenylpentanoic acid?
The canonical SMILES for 5-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-5-phenylpentanoic acid is COC1=C(OC)C(=O)C(C(CCCC(=O)O)c2ccccc2)=C(C)C1=O.
What is the InChIKey of 5-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-5-phenylpentanoic acid?
The InChIKey is KSKFDASBPHYPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O6/c1-12-16(18(24)20(26-3)19(25-2)17(12)23)14(10-7-11-15(21)22)13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-11H2,1-3H3,(H,21,22).
What are the key properties of 5-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-5-phenylpentanoic acid?
5-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-5-phenylpentanoic acid has a molecular weight of 358.39 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-5-phenylpentanoic acid is sourced from PubChem (CID 14235025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).