3-bromopropyl 2-(2-methyl-4,5-dimethylidene-3,6-dioxocyclohexen-1-yl)oxyacetate

C14H15BrO5 — CID 123795633

IUPAC3-bromopropyl 2-(2-methyl-4,5-dimethylidene-3,6-dioxocyclohexen-1-yl)oxyacetate
SMILESC=C1C(=C)C(=O)C(OCC(=O)OCCCBr)=C(C)C1=O
InChIInChI=1S/C14H15BrO5/c1-8-9(2)13(18)14(10(3)12(8)17)20-7-11(16)19-6-4-5-15/h1-2,4-7H2,3H3
InChIKeyBTBDXKXEJHHPSW-UHFFFAOYSA-N
MW343.17 g/mol
LogP1.87
Rot. Bonds6

About 3-bromopropyl 2-(2-methyl-4,5-dimethylidene-3,6-dioxocyclohexen-1-yl)oxyacetate

3-bromopropyl 2-(2-methyl-4,5-dimethylidene-3,6-dioxocyclohexen-1-yl)oxyacetate (PubChem CID 123795633) has the molecular formula C14H15BrO5 and a molecular weight of 343.17 g/mol. Its IUPAC name is 3-bromopropyl 2-(2-methyl-4,5-dimethylidene-3,6-dioxocyclohexen-1-yl)oxyacetate.

Molecular Properties

Compound Name3-bromopropyl 2-(2-methyl-4,5-dimethylidene-3,6-dioxocyclohexen-1-yl)oxyacetate
PubChem CID123795633
Molecular FormulaC14H15BrO5
Molecular Weight343.17 g/mol
Exact Mass342.01
IUPAC Name3-bromopropyl 2-(2-methyl-4,5-dimethylidene-3,6-dioxocyclohexen-1-yl)oxyacetate
SMILESC=C1C(=C)C(=O)C(OCC(=O)OCCCBr)=C(C)C1=O
InChIInChI=1S/C14H15BrO5/c1-8-9(2)13(18)14(10(3)12(8)17)20-7-11(16)19-6-4-5-15/h1-2,4-7H2,3H3
InChIKeyBTBDXKXEJHHPSW-UHFFFAOYSA-N
XLogP1.87
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.17
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)oxyacetyl]oxypropyl-triphenylphosphanium
CID 71452155
bis(3-bromopropyl) hexanedioate
CID 11188379
2-[2-(4-methylphenoxy)acetyl]oxyethyl 2-(4-methylphenoxy)acetate
CID 90306782
2-(6-bromohexoxy)-3-methylnaphthalene-1,4-dione
CID 89429037
butyl 2-(2-bromo-4-methylphenoxy)acetate
CID 54940989
[2-(4-bromobutoxy)-2-oxoethyl] 2-hydroxybenzoate
CID 58083667
butyl 2-(2-ethoxyphenoxy)acetate
CID 54941442
3-bromopropyl 2,5-dimethylbenzoate
CID 101290090
bis(4-bromobutyl) butanedioate
CID 90257094
[2-[4-[2-(4-methylbenzoyl)oxyacetyl]oxybutoxy]-2-oxoethyl] 4-methylbenzoate
CID 90306797
butyl 2-(2-phenoxyethoxy)acetate
CID 54941982
2-bromoethyl 2-naphthalen-2-yloxyacetate
CID 22163309

Frequently Asked Questions

What is the IUPAC name of 3-bromopropyl 2-(2-methyl-4,5-dimethylidene-3,6-dioxocyclohexen-1-yl)oxyacetate?
The IUPAC name of 3-bromopropyl 2-(2-methyl-4,5-dimethylidene-3,6-dioxocyclohexen-1-yl)oxyacetate (CID 123795633) is 3-bromopropyl 2-(2-methyl-4,5-dimethylidene-3,6-dioxocyclohexen-1-yl)oxyacetate.
What is the SMILES notation for 3-bromopropyl 2-(2-methyl-4,5-dimethylidene-3,6-dioxocyclohexen-1-yl)oxyacetate?
The canonical SMILES for 3-bromopropyl 2-(2-methyl-4,5-dimethylidene-3,6-dioxocyclohexen-1-yl)oxyacetate is C=C1C(=C)C(=O)C(OCC(=O)OCCCBr)=C(C)C1=O.
What is the InChIKey of 3-bromopropyl 2-(2-methyl-4,5-dimethylidene-3,6-dioxocyclohexen-1-yl)oxyacetate?
The InChIKey is BTBDXKXEJHHPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO5/c1-8-9(2)13(18)14(10(3)12(8)17)20-7-11(16)19-6-4-5-15/h1-2,4-7H2,3H3.
What are the key properties of 3-bromopropyl 2-(2-methyl-4,5-dimethylidene-3,6-dioxocyclohexen-1-yl)oxyacetate?
3-bromopropyl 2-(2-methyl-4,5-dimethylidene-3,6-dioxocyclohexen-1-yl)oxyacetate has a molecular weight of 343.17 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropyl 2-(2-methyl-4,5-dimethylidene-3,6-dioxocyclohexen-1-yl)oxyacetate is sourced from PubChem (CID 123795633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).