4-phenyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoic acid

C19H20O4 — CID 14651334

IUPAC4-phenyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoic acid
SMILESCC1=C(C)C(=O)C(C(CCC(=O)O)c2ccccc2)=C(C)C1=O
InChIInChI=1S/C19H20O4/c1-11-12(2)19(23)17(13(3)18(11)22)15(9-10-16(20)21)14-7-5-4-6-8-14/h4-8,15H,9-10H2,1-3H3,(H,20,21)
InChIKeyIEOKLJBYLSATGL-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.44
Rot. Bonds5

About 4-phenyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoic acid

4-phenyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoic acid (PubChem CID 14651334) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is 4-phenyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoic acid.

Molecular Properties

Compound Name4-phenyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoic acid
PubChem CID14651334
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name4-phenyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoic acid
SMILESCC1=C(C)C(=O)C(C(CCC(=O)O)c2ccccc2)=C(C)C1=O
InChIInChI=1S/C19H20O4/c1-11-12(2)19(23)17(13(3)18(11)22)15(9-10-16(20)21)14-7-5-4-6-8-14/h4-8,15H,9-10H2,1-3H3,(H,20,21)
InChIKeyIEOKLJBYLSATGL-UHFFFAOYSA-N
XLogP3.44
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-phenyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoic acid?
The IUPAC name of 4-phenyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoic acid (CID 14651334) is 4-phenyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoic acid.
What is the SMILES notation for 4-phenyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoic acid?
The canonical SMILES for 4-phenyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoic acid is CC1=C(C)C(=O)C(C(CCC(=O)O)c2ccccc2)=C(C)C1=O.
What is the InChIKey of 4-phenyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoic acid?
The InChIKey is IEOKLJBYLSATGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c1-11-12(2)19(23)17(13(3)18(11)22)15(9-10-16(20)21)14-7-5-4-6-8-14/h4-8,15H,9-10H2,1-3H3,(H,20,21).
What are the key properties of 4-phenyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoic acid?
4-phenyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoic acid has a molecular weight of 312.37 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoic acid is sourced from PubChem (CID 14651334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).