(4-acetyloxy-2-methyl-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl) acetate

C24H36O6 — CID 101128764

IUPAC(4-acetyloxy-2-methyl-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl) acetate
SMILESCCCCCCCCCCCCCC1=C(OC(C)=O)C(=O)C(C)=C(OC(C)=O)C1=O
InChIInChI=1S/C24H36O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-22(28)23(29-18(3)25)17(2)21(27)24(20)30-19(4)26/h5-16H2,1-4H3
InChIKeyHZZFGKMLRSQBKZ-UHFFFAOYSA-N
MW420.55 g/mol
LogP5.49
Rot. Bonds14

About (4-acetyloxy-2-methyl-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl) acetate

(4-acetyloxy-2-methyl-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl) acetate (PubChem CID 101128764) has the molecular formula C24H36O6 and a molecular weight of 420.55 g/mol. Its IUPAC name is (4-acetyloxy-2-methyl-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl) acetate.

Molecular Properties

Compound Name(4-acetyloxy-2-methyl-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl) acetate
PubChem CID101128764
Molecular FormulaC24H36O6
Molecular Weight420.55 g/mol
Exact Mass420.25
IUPAC Name(4-acetyloxy-2-methyl-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl) acetate
SMILESCCCCCCCCCCCCCC1=C(OC(C)=O)C(=O)C(C)=C(OC(C)=O)C1=O
InChIInChI=1S/C24H36O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-22(28)23(29-18(3)25)17(2)21(27)24(20)30-19(4)26/h5-16H2,1-4H3
InChIKeyHZZFGKMLRSQBKZ-UHFFFAOYSA-N
XLogP5.49
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (4-acetyloxy-2-methyl-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl) acetate?
The IUPAC name of (4-acetyloxy-2-methyl-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl) acetate (CID 101128764) is (4-acetyloxy-2-methyl-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl) acetate.
What is the SMILES notation for (4-acetyloxy-2-methyl-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl) acetate?
The canonical SMILES for (4-acetyloxy-2-methyl-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl) acetate is CCCCCCCCCCCCCC1=C(OC(C)=O)C(=O)C(C)=C(OC(C)=O)C1=O.
What is the InChIKey of (4-acetyloxy-2-methyl-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl) acetate?
The InChIKey is HZZFGKMLRSQBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-22(28)23(29-18(3)25)17(2)21(27)24(20)30-19(4)26/h5-16H2,1-4H3.
What are the key properties of (4-acetyloxy-2-methyl-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl) acetate?
(4-acetyloxy-2-methyl-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl) acetate has a molecular weight of 420.55 g/mol, XLogP of 5.49, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-2-methyl-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl) acetate is sourced from PubChem (CID 101128764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).