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

C16H22O4 — CID 12906151

IUPAC7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid
SMILESCC1=C(C)C(=O)C(CCCCCCC(=O)O)=C(C)C1=O
InChIInChI=1S/C16H22O4/c1-10-11(2)16(20)13(12(3)15(10)19)8-6-4-5-7-9-14(17)18/h4-9H2,1-3H3,(H,17,18)
InChIKeyHPJSNEGBSHYMAH-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.22
Rot. Bonds7

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

7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid (PubChem CID 12906151) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid.

Molecular Properties

Compound Name7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid
PubChem CID12906151
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid
SMILESCC1=C(C)C(=O)C(CCCCCCC(=O)O)=C(C)C1=O
InChIInChI=1S/C16H22O4/c1-10-11(2)16(20)13(12(3)15(10)19)8-6-4-5-7-9-14(17)18/h4-9H2,1-3H3,(H,17,18)
InChIKeyHPJSNEGBSHYMAH-UHFFFAOYSA-N
XLogP3.22
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.22
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-(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-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid?
The IUPAC name of 7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid (CID 12906151) is 7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid.
What is the SMILES notation for 7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid?
The canonical SMILES for 7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid is CC1=C(C)C(=O)C(CCCCCCC(=O)O)=C(C)C1=O.
What is the InChIKey of 7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid?
The InChIKey is HPJSNEGBSHYMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-10-11(2)16(20)13(12(3)15(10)19)8-6-4-5-7-9-14(17)18/h4-9H2,1-3H3,(H,17,18).
What are the key properties of 7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid?
7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid is sourced from PubChem (CID 12906151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).