7-(4-methylphenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid

C23H28O4 — CID 15616469

IUPAC7-(4-methylphenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid
SMILESCC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccc(C)cc2)=C(C)C1=O
InChIInChI=1S/C23H28O4/c1-14-10-12-18(13-11-14)19(8-6-5-7-9-20(24)25)21-17(4)22(26)15(2)16(3)23(21)27/h10-13,19H,5-9H2,1-4H3,(H,24,25)
InChIKeyRZPINRUARRRPKK-UHFFFAOYSA-N
MW368.47 g/mol
LogP4.92
Rot. Bonds8

About 7-(4-methylphenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid

7-(4-methylphenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid (PubChem CID 15616469) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is 7-(4-methylphenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid.

Molecular Properties

Compound Name7-(4-methylphenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid
PubChem CID15616469
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name7-(4-methylphenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid
SMILESCC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccc(C)cc2)=C(C)C1=O
InChIInChI=1S/C23H28O4/c1-14-10-12-18(13-11-14)19(8-6-5-7-9-20(24)25)21-17(4)22(26)15(2)16(3)23(21)27/h10-13,19H,5-9H2,1-4H3,(H,24,25)
InChIKeyRZPINRUARRRPKK-UHFFFAOYSA-N
XLogP4.92
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-(4-methylphenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(4-methylphenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid?
The IUPAC name of 7-(4-methylphenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid (CID 15616469) is 7-(4-methylphenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid.
What is the SMILES notation for 7-(4-methylphenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid?
The canonical SMILES for 7-(4-methylphenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid is CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccc(C)cc2)=C(C)C1=O.
What is the InChIKey of 7-(4-methylphenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid?
The InChIKey is RZPINRUARRRPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4/c1-14-10-12-18(13-11-14)19(8-6-5-7-9-20(24)25)21-17(4)22(26)15(2)16(3)23(21)27/h10-13,19H,5-9H2,1-4H3,(H,24,25).
What are the key properties of 7-(4-methylphenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid?
7-(4-methylphenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid has a molecular weight of 368.47 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylphenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid is sourced from PubChem (CID 15616469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).