(3-bromo-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate

C10H11BrO3 — CID 13400955

IUPAC(3-bromo-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCC(=O)OC1(C)C=C(Br)C=C(C)C1=O
InChIInChI=1S/C10H11BrO3/c1-6-4-8(11)5-10(3,9(6)13)14-7(2)12/h4-5H,1-3H3
InChIKeyPRLYBVZLCKNVPU-UHFFFAOYSA-N
MW259.10 g/mol
LogP2.12
Rot. Bonds1

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

(3-bromo-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate (PubChem CID 13400955) has the molecular formula C10H11BrO3 and a molecular weight of 259.10 g/mol. Its IUPAC name is (3-bromo-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate.

Molecular Properties

Compound Name(3-bromo-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
PubChem CID13400955
Molecular FormulaC10H11BrO3
Molecular Weight259.10 g/mol
Exact Mass257.99
IUPAC Name(3-bromo-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCC(=O)OC1(C)C=C(Br)C=C(C)C1=O
InChIInChI=1S/C10H11BrO3/c1-6-4-8(11)5-10(3,9(6)13)14-7(2)12/h4-5H,1-3H3
InChIKeyPRLYBVZLCKNVPU-UHFFFAOYSA-N
XLogP2.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,3,5-Trimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 12351073
(1,4,5-Trimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 12169750
(1,2,5-Trimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 12169751
4-Bromo-6,6-dimethoxy-2-methylcyclohexa-2,4-dien-1-one
CID 15830499
6-Acetoxy-6-methyl-2,4-cyclohexadienone
CID 10583181
1,5-Dimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 12351074
(5-Bromo-3-tert-butyl-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 12618913
(3-Chloro-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 13400954
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
(2,4-Dibromo-1,3,5-trimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 13553016
2-Methyl-6-allyl-2-acetoxy-cyclohexadienon
CID 129630020

Frequently Asked Questions

What is the IUPAC name of (3-bromo-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The IUPAC name of (3-bromo-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate (CID 13400955) is (3-bromo-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate.
What is the SMILES notation for (3-bromo-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The canonical SMILES for (3-bromo-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate is CC(=O)OC1(C)C=C(Br)C=C(C)C1=O.
What is the InChIKey of (3-bromo-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The InChIKey is PRLYBVZLCKNVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO3/c1-6-4-8(11)5-10(3,9(6)13)14-7(2)12/h4-5H,1-3H3.
What are the key properties of (3-bromo-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
(3-bromo-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate has a molecular weight of 259.10 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate is sourced from PubChem (CID 13400955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).