8-phenyl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid

C23H28O4 — CID 15229494

IUPAC8-phenyl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid
SMILESCC1=C(C)C(=O)C(C(CCCCCCC(=O)O)c2ccccc2)=C(C)C1=O
InChIInChI=1S/C23H28O4/c1-15-16(2)23(27)21(17(3)22(15)26)19(18-11-7-6-8-12-18)13-9-4-5-10-14-20(24)25/h6-8,11-12,19H,4-5,9-10,13-14H2,1-3H3,(H,24,25)
InChIKeyATNMGQDSLXGYGL-UHFFFAOYSA-N
MW368.47 g/mol
LogP5.00
Rot. Bonds9

About 8-phenyl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid

8-phenyl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid (PubChem CID 15229494) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is 8-phenyl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid.

Molecular Properties

Compound Name8-phenyl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid
PubChem CID15229494
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name8-phenyl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid
SMILESCC1=C(C)C(=O)C(C(CCCCCCC(=O)O)c2ccccc2)=C(C)C1=O
InChIInChI=1S/C23H28O4/c1-15-16(2)23(27)21(17(3)22(15)26)19(18-11-7-6-8-12-18)13-9-4-5-10-14-20(24)25/h6-8,11-12,19H,4-5,9-10,13-14H2,1-3H3,(H,24,25)
InChIKeyATNMGQDSLXGYGL-UHFFFAOYSA-N
XLogP5.00
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 55.00
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'}

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Related Compounds

7-(2,3,4,5,6-pentamethylphenyl)-7-phenylheptanoic acid
CID 154589415
4-nitrooxybutyl 4-phenyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate
CID 86304534
[[7-(3-methyl-1,4-dioxonaphthalen-2-yl)-7-phenylheptanoyl]amino] N-ethylcarbamate
CID 18979124
2-phenyloctadecanedioic acid
CID 23016344
11-phenyloctadecanoic acid
CID 101320092
6-phenyloctadecanoic acid
CID 56981512
methyl 7-[4-(1H-imidazol-2-yl)phenyl]-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoate
CID 70459087
6-fluoro-6-phenylhexanoic acid
CID 70054294
8-oxo-9,9-diphenylnonanoic acid
CID 58248727
cumene;octanoic acid
CID 174815768
9-hydroxy-8-(hydroxymethyl)-9-phenylnonanoic acid
CID 19809555
4-phenyl-4-[2,4,5-tris(methylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanoic acid
CID 174365926

Frequently Asked Questions

What is the IUPAC name of 8-phenyl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid?
The IUPAC name of 8-phenyl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid (CID 15229494) is 8-phenyl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid.
What is the SMILES notation for 8-phenyl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid?
The canonical SMILES for 8-phenyl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid is CC1=C(C)C(=O)C(C(CCCCCCC(=O)O)c2ccccc2)=C(C)C1=O.
What is the InChIKey of 8-phenyl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid?
The InChIKey is ATNMGQDSLXGYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4/c1-15-16(2)23(27)21(17(3)22(15)26)19(18-11-7-6-8-12-18)13-9-4-5-10-14-20(24)25/h6-8,11-12,19H,4-5,9-10,13-14H2,1-3H3,(H,24,25).
What are the key properties of 8-phenyl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid?
8-phenyl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid has a molecular weight of 368.47 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenyl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid is sourced from PubChem (CID 15229494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).