[4-(2-bromopropanoyl)-6,6-dimethylcyclohexa-2,4-dien-1-yl] propanoate

C14H19BrO3 — CID 141035219

IUPAC[4-(2-bromopropanoyl)-6,6-dimethylcyclohexa-2,4-dien-1-yl] propanoate
SMILESCCC(=O)OC1C=CC(C(=O)C(C)Br)=CC1(C)C
InChIInChI=1S/C14H19BrO3/c1-5-12(16)18-11-7-6-10(8-14(11,3)4)13(17)9(2)15/h6-9,11H,5H2,1-4H3
InChIKeyJUFRXSCPJJXMOQ-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.18
Rot. Bonds4

About [4-(2-bromopropanoyl)-6,6-dimethylcyclohexa-2,4-dien-1-yl] propanoate

[4-(2-bromopropanoyl)-6,6-dimethylcyclohexa-2,4-dien-1-yl] propanoate (PubChem CID 141035219) has the molecular formula C14H19BrO3 and a molecular weight of 315.21 g/mol. Its IUPAC name is [4-(2-bromopropanoyl)-6,6-dimethylcyclohexa-2,4-dien-1-yl] propanoate.

Molecular Properties

Compound Name[4-(2-bromopropanoyl)-6,6-dimethylcyclohexa-2,4-dien-1-yl] propanoate
PubChem CID141035219
Molecular FormulaC14H19BrO3
Molecular Weight315.21 g/mol
Exact Mass314.05
IUPAC Name[4-(2-bromopropanoyl)-6,6-dimethylcyclohexa-2,4-dien-1-yl] propanoate
SMILESCCC(=O)OC1C=CC(C(=O)C(C)Br)=CC1(C)C
InChIInChI=1S/C14H19BrO3/c1-5-12(16)18-11-7-6-10(8-14(11,3)4)13(17)9(2)15/h6-9,11H,5H2,1-4H3
InChIKeyJUFRXSCPJJXMOQ-UHFFFAOYSA-N
XLogP3.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(5-Bromo-3-tert-butyl-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 12618913
Ethyl 3-bromo-3-fluoro-4-oxocyclohexa-1,5-diene-1-carboxylate
CID 171705463
ethyl (E)-7-bromo-2-ethenyl-6-oxohept-2-enoate
CID 14434289

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromopropanoyl)-6,6-dimethylcyclohexa-2,4-dien-1-yl] propanoate?
The IUPAC name of [4-(2-bromopropanoyl)-6,6-dimethylcyclohexa-2,4-dien-1-yl] propanoate (CID 141035219) is [4-(2-bromopropanoyl)-6,6-dimethylcyclohexa-2,4-dien-1-yl] propanoate.
What is the SMILES notation for [4-(2-bromopropanoyl)-6,6-dimethylcyclohexa-2,4-dien-1-yl] propanoate?
The canonical SMILES for [4-(2-bromopropanoyl)-6,6-dimethylcyclohexa-2,4-dien-1-yl] propanoate is CCC(=O)OC1C=CC(C(=O)C(C)Br)=CC1(C)C.
What is the InChIKey of [4-(2-bromopropanoyl)-6,6-dimethylcyclohexa-2,4-dien-1-yl] propanoate?
The InChIKey is JUFRXSCPJJXMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO3/c1-5-12(16)18-11-7-6-10(8-14(11,3)4)13(17)9(2)15/h6-9,11H,5H2,1-4H3.
What are the key properties of [4-(2-bromopropanoyl)-6,6-dimethylcyclohexa-2,4-dien-1-yl] propanoate?
[4-(2-bromopropanoyl)-6,6-dimethylcyclohexa-2,4-dien-1-yl] propanoate has a molecular weight of 315.21 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromopropanoyl)-6,6-dimethylcyclohexa-2,4-dien-1-yl] propanoate is sourced from PubChem (CID 141035219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).