[6-oxo-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl] acetate

C17H22O5 — CID 12906159

IUPAC[6-oxo-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl] acetate
SMILESCC(=O)OCCCCCC(=O)C1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C17H22O5/c1-10-11(2)17(21)15(12(3)16(10)20)14(19)8-6-5-7-9-22-13(4)18/h5-9H2,1-4H3
InChIKeyBJXLWNFDKCGEPS-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.48
Rot. Bonds7

About [6-oxo-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl] acetate

[6-oxo-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl] acetate (PubChem CID 12906159) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is [6-oxo-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl] acetate.

Molecular Properties

Compound Name[6-oxo-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl] acetate
PubChem CID12906159
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name[6-oxo-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl] acetate
SMILESCC(=O)OCCCCCC(=O)C1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C17H22O5/c1-10-11(2)17(21)15(12(3)16(10)20)14(19)8-6-5-7-9-22-13(4)18/h5-9H2,1-4H3
InChIKeyBJXLWNFDKCGEPS-UHFFFAOYSA-N
XLogP2.48
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-oxo-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl] acetate?
The IUPAC name of [6-oxo-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl] acetate (CID 12906159) is [6-oxo-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl] acetate.
What is the SMILES notation for [6-oxo-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl] acetate?
The canonical SMILES for [6-oxo-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl] acetate is CC(=O)OCCCCCC(=O)C1=C(C)C(=O)C(C)=C(C)C1=O.
What is the InChIKey of [6-oxo-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl] acetate?
The InChIKey is BJXLWNFDKCGEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5/c1-10-11(2)17(21)15(12(3)16(10)20)14(19)8-6-5-7-9-22-13(4)18/h5-9H2,1-4H3.
What are the key properties of [6-oxo-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl] acetate?
[6-oxo-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl] acetate has a molecular weight of 306.36 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-oxo-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl] acetate is sourced from PubChem (CID 12906159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).