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

C10H11BrO3 — CID 13400956

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

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

(5-bromo-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate (PubChem CID 13400956) has the molecular formula C10H11BrO3 and a molecular weight of 259.10 g/mol. Its IUPAC name is (5-bromo-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate.

Molecular Properties

Compound Name(5-bromo-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
PubChem CID13400956
Molecular FormulaC10H11BrO3
Molecular Weight259.10 g/mol
Exact Mass257.99
IUPAC Name(5-bromo-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCC(=O)OC1(C)C=C(C)C=C(Br)C1=O
InChIInChI=1S/C10H11BrO3/c1-6-4-8(11)9(13)10(3,5-6)14-7(2)12/h4-5H,1-3H3
InChIKeyDBOHNHNVSYUSTP-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

Computed Properties (RDKit)

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

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Related Compounds

[3-[(3-acetyloxy-3,5-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
CID 11516264
(4-cyano-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 57494093
(3-chloro-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 57494089
[(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate;[(1R)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
CID 139122662
(4-methyl-1-bicyclo[1.1.0]but-2-enyl) acetate
CID 118500807
(1-acetyloxy-3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-yl) acetate
CID 90952750
[(1S)-1,2-dimethylcyclopent-2-en-1-yl] acetate
CID 175827956
(2-chloro-1,3-dioxoinden-2-yl) acetate
CID 12675777
[(1R,6S)-4,6-dibromo-1-hydroxycyclohexa-2,4-dien-1-yl] acetate
CID 124640059
2,4,6-trimethyl-4-(2-methylprop-2-enoxy)cyclohexa-2,5-dien-1-one
CID 102137694
[(4R,5S)-4-acetyloxy-2,6,6,9-tetramethyl-11-oxo-5-tricyclo[5.4.0.04,8]undeca-2,9-dienyl] acetate
CID 101115380
(2,5-dimethyl-7,8,9,10-tetrahydrobenzo[h]chromen-2-yl) acetate
CID 67627421

Frequently Asked Questions

What is the IUPAC name of (5-bromo-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The IUPAC name of (5-bromo-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate (CID 13400956) is (5-bromo-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate.
What is the SMILES notation for (5-bromo-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The canonical SMILES for (5-bromo-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate is CC(=O)OC1(C)C=C(C)C=C(Br)C1=O.
What is the InChIKey of (5-bromo-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The InChIKey is DBOHNHNVSYUSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO3/c1-6-4-8(11)9(13)10(3,5-6)14-7(2)12/h4-5H,1-3H3.
What are the key properties of (5-bromo-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
(5-bromo-1,3-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 (5-bromo-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate is sourced from PubChem (CID 13400956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).