(1-acetyloxy-3-tert-butyl-5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate

C15H20O5 — CID 101289897

IUPAC(1-acetyloxy-3-tert-butyl-5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCC(=O)OC1(OC(C)=O)C=C(C(C)(C)C)C=C(C)C1=O
InChIInChI=1S/C15H20O5/c1-9-7-12(14(4,5)6)8-15(13(9)18,19-10(2)16)20-11(3)17/h7-8H,1-6H3
InChIKeyBKTYZUPLCAZSGU-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.31
Rot. Bonds2

About (1-acetyloxy-3-tert-butyl-5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate

(1-acetyloxy-3-tert-butyl-5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate (PubChem CID 101289897) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is (1-acetyloxy-3-tert-butyl-5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate.

Molecular Properties

Compound Name(1-acetyloxy-3-tert-butyl-5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
PubChem CID101289897
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name(1-acetyloxy-3-tert-butyl-5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCC(=O)OC1(OC(C)=O)C=C(C(C)(C)C)C=C(C)C1=O
InChIInChI=1S/C15H20O5/c1-9-7-12(14(4,5)6)8-15(13(9)18,19-10(2)16)20-11(3)17/h7-8H,1-6H3
InChIKeyBKTYZUPLCAZSGU-UHFFFAOYSA-N
XLogP2.31
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,3,5-Trimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 12351073
(4-Tert-butyl-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 85934702
(2-Tert-butyl-1-methoxy-4-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 101086410
6,6-Diacetoxy-4-methyl-2,4-cyclohexadienone
CID 85980190
(1-Acetyloxy-5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 10799144
Methyl 4-acetyloxy-4-methoxy-3-oxocyclohexa-1,5-diene-1-carboxylate
CID 11053757
4-Tert-butyl-6,6-dimethoxycyclohexa-2,4-dien-1-one
CID 11790485
5-tert-Butyl-1-methyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 12351075
2,2-Diacetoxy-3,5-cyclohexadienone
CID 85911558
(1-Acetyloxy-3,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 85979280
2,6-Dimethyl-4-n-propyl-2-acetoxy-cyclohexadienon
CID 129647068
(1-Acetyloxy-3-fluoro-5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 85911486

Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-3-tert-butyl-5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The IUPAC name of (1-acetyloxy-3-tert-butyl-5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate (CID 101289897) is (1-acetyloxy-3-tert-butyl-5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate.
What is the SMILES notation for (1-acetyloxy-3-tert-butyl-5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The canonical SMILES for (1-acetyloxy-3-tert-butyl-5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate is CC(=O)OC1(OC(C)=O)C=C(C(C)(C)C)C=C(C)C1=O.
What is the InChIKey of (1-acetyloxy-3-tert-butyl-5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The InChIKey is BKTYZUPLCAZSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-9-7-12(14(4,5)6)8-15(13(9)18,19-10(2)16)20-11(3)17/h7-8H,1-6H3.
What are the key properties of (1-acetyloxy-3-tert-butyl-5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
(1-acetyloxy-3-tert-butyl-5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate has a molecular weight of 280.32 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-3-tert-butyl-5-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate is sourced from PubChem (CID 101289897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).