4-methyl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoic acid

C16H22O4 — CID 12790679

IUPAC4-methyl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoic acid
SMILESCC1=C(C)C(=O)C(CCC(C)CCC(=O)O)=C(C)C1=O
InChIInChI=1S/C16H22O4/c1-9(6-8-14(17)18)5-7-13-12(4)15(19)10(2)11(3)16(13)20/h9H,5-8H2,1-4H3,(H,17,18)
InChIKeyZTKJYPWVRZUQFL-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.07
Rot. Bonds6

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

4-methyl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoic acid (PubChem CID 12790679) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 4-methyl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoic acid.

Molecular Properties

Compound Name4-methyl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoic acid
PubChem CID12790679
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name4-methyl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoic acid
SMILESCC1=C(C)C(=O)C(CCC(C)CCC(=O)O)=C(C)C1=O
InChIInChI=1S/C16H22O4/c1-9(6-8-14(17)18)5-7-13-12(4)15(19)10(2)11(3)16(13)20/h9H,5-8H2,1-4H3,(H,17,18)
InChIKeyZTKJYPWVRZUQFL-UHFFFAOYSA-N
XLogP3.07
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.07
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-methyl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoic acid?
The IUPAC name of 4-methyl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoic acid (CID 12790679) is 4-methyl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoic acid.
What is the SMILES notation for 4-methyl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoic acid?
The canonical SMILES for 4-methyl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoic acid is CC1=C(C)C(=O)C(CCC(C)CCC(=O)O)=C(C)C1=O.
What is the InChIKey of 4-methyl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoic acid?
The InChIKey is ZTKJYPWVRZUQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-9(6-8-14(17)18)5-7-13-12(4)15(19)10(2)11(3)16(13)20/h9H,5-8H2,1-4H3,(H,17,18).
What are the key properties of 4-methyl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoic acid?
4-methyl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoic acid is sourced from PubChem (CID 12790679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).