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

C17H24O4 — CID 19088066

IUPAC7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid
SMILESCC1=C(C)C(=O)C(C(C)CCCCCC(=O)O)=C(C)C1=O
InChIInChI=1S/C17H24O4/c1-10(8-6-5-7-9-14(18)19)15-13(4)16(20)11(2)12(3)17(15)21/h10H,5-9H2,1-4H3,(H,18,19)
InChIKeyGXYYBDMYLBELNJ-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.46
Rot. Bonds7

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

7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid (PubChem CID 19088066) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid.

Molecular Properties

Compound Name7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid
PubChem CID19088066
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid
SMILESCC1=C(C)C(=O)C(C(C)CCCCCC(=O)O)=C(C)C1=O
InChIInChI=1S/C17H24O4/c1-10(8-6-5-7-9-14(18)19)15-13(4)16(20)11(2)12(3)17(15)21/h10H,5-9H2,1-4H3,(H,18,19)
InChIKeyGXYYBDMYLBELNJ-UHFFFAOYSA-N
XLogP3.46
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.46
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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Frequently Asked Questions

What is the IUPAC name of 7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid?
The IUPAC name of 7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid (CID 19088066) is 7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid.
What is the SMILES notation for 7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid?
The canonical SMILES for 7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid is CC1=C(C)C(=O)C(C(C)CCCCCC(=O)O)=C(C)C1=O.
What is the InChIKey of 7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid?
The InChIKey is GXYYBDMYLBELNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-10(8-6-5-7-9-14(18)19)15-13(4)16(20)11(2)12(3)17(15)21/h10H,5-9H2,1-4H3,(H,18,19).
What are the key properties of 7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid?
7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid has a molecular weight of 292.38 g/mol, XLogP of 3.46, 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)octanoic acid is sourced from PubChem (CID 19088066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).