ethyl 2-(bromomethyl)-6,6-dimethyl-3-oxocyclohexene-1-carboxylate

C12H17BrO3 — CID 14370541

IUPACethyl 2-(bromomethyl)-6,6-dimethyl-3-oxocyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(CBr)C(=O)CCC1(C)C
InChIInChI=1S/C12H17BrO3/c1-4-16-11(15)10-8(7-13)9(14)5-6-12(10,2)3/h4-7H2,1-3H3
InChIKeyAXDFTIUDSBPQQO-UHFFFAOYSA-N
MW289.17 g/mol
LogP2.63
Rot. Bonds3

About ethyl 2-(bromomethyl)-6,6-dimethyl-3-oxocyclohexene-1-carboxylate

ethyl 2-(bromomethyl)-6,6-dimethyl-3-oxocyclohexene-1-carboxylate (PubChem CID 14370541) has the molecular formula C12H17BrO3 and a molecular weight of 289.17 g/mol. Its IUPAC name is ethyl 2-(bromomethyl)-6,6-dimethyl-3-oxocyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(bromomethyl)-6,6-dimethyl-3-oxocyclohexene-1-carboxylate
PubChem CID14370541
Molecular FormulaC12H17BrO3
Molecular Weight289.17 g/mol
Exact Mass288.04
IUPAC Nameethyl 2-(bromomethyl)-6,6-dimethyl-3-oxocyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(CBr)C(=O)CCC1(C)C
InChIInChI=1S/C12H17BrO3/c1-4-16-11(15)10-8(7-13)9(14)5-6-12(10,2)3/h4-7H2,1-3H3
InChIKeyAXDFTIUDSBPQQO-UHFFFAOYSA-N
XLogP2.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.17
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(bromomethyl)-6,6-dimethyl-3-oxocyclohexene-1-carboxylate?
The IUPAC name of ethyl 2-(bromomethyl)-6,6-dimethyl-3-oxocyclohexene-1-carboxylate (CID 14370541) is ethyl 2-(bromomethyl)-6,6-dimethyl-3-oxocyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 2-(bromomethyl)-6,6-dimethyl-3-oxocyclohexene-1-carboxylate?
The canonical SMILES for ethyl 2-(bromomethyl)-6,6-dimethyl-3-oxocyclohexene-1-carboxylate is CCOC(=O)C1=C(CBr)C(=O)CCC1(C)C.
What is the InChIKey of ethyl 2-(bromomethyl)-6,6-dimethyl-3-oxocyclohexene-1-carboxylate?
The InChIKey is AXDFTIUDSBPQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO3/c1-4-16-11(15)10-8(7-13)9(14)5-6-12(10,2)3/h4-7H2,1-3H3.
What are the key properties of ethyl 2-(bromomethyl)-6,6-dimethyl-3-oxocyclohexene-1-carboxylate?
ethyl 2-(bromomethyl)-6,6-dimethyl-3-oxocyclohexene-1-carboxylate has a molecular weight of 289.17 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(bromomethyl)-6,6-dimethyl-3-oxocyclohexene-1-carboxylate is sourced from PubChem (CID 14370541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).