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

C13H17BrO3 — CID 12618913

IUPAC(5-bromo-3-tert-butyl-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCC(=O)OC1(C)C=C(C(C)(C)C)C=C(Br)C1=O
InChIInChI=1S/C13H17BrO3/c1-8(15)17-13(5)7-9(12(2,3)4)6-10(14)11(13)16/h6-7H,1-5H3
InChIKeyPSCCLHVGUQXKQU-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.14
Rot. Bonds1

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

(5-bromo-3-tert-butyl-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate (PubChem CID 12618913) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is (5-bromo-3-tert-butyl-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate.

Molecular Properties

Compound Name(5-bromo-3-tert-butyl-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
PubChem CID12618913
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name(5-bromo-3-tert-butyl-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCC(=O)OC1(C)C=C(C(C)(C)C)C=C(Br)C1=O
InChIInChI=1S/C13H17BrO3/c1-8(15)17-13(5)7-9(12(2,3)4)6-10(14)11(13)16/h6-7H,1-5H3
InChIKeyPSCCLHVGUQXKQU-UHFFFAOYSA-N
XLogP3.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

(4-Tert-butyl-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 85934702
(3-Bromo-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 13400955
5-Bromo-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 13400956
3,5-Dibromo-1-methyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 13400958
5-Brom-2,4-dimethyl-2-acetoxy-cyclohexadienon
CID 129648219
[4-(2-Bromopropanoyl)-6,6-dimethylcyclohexa-2,4-dien-1-yl] propanoate
CID 141035219
3-Bromo-1-methyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 53438368
3-tert-Butyl-1-methyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 53438831

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-tert-butyl-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The IUPAC name of (5-bromo-3-tert-butyl-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate (CID 12618913) is (5-bromo-3-tert-butyl-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate.
What is the SMILES notation for (5-bromo-3-tert-butyl-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The canonical SMILES for (5-bromo-3-tert-butyl-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate is CC(=O)OC1(C)C=C(C(C)(C)C)C=C(Br)C1=O.
What is the InChIKey of (5-bromo-3-tert-butyl-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The InChIKey is PSCCLHVGUQXKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-8(15)17-13(5)7-9(12(2,3)4)6-10(14)11(13)16/h6-7H,1-5H3.
What are the key properties of (5-bromo-3-tert-butyl-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
(5-bromo-3-tert-butyl-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate has a molecular weight of 301.18 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-tert-butyl-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate is sourced from PubChem (CID 12618913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).