methyl 2-bromo-2-cyclohexylideneacetate

C9H13BrO2 — CID 11128189

IUPACmethyl 2-bromo-2-cyclohexylideneacetate
SMILESCOC(=O)C(Br)=C1CCCCC1
InChIInChI=1S/C9H13BrO2/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6H2,1H3
InChIKeyPFDQSXBGDOBQFP-UHFFFAOYSA-N
MW233.10 g/mol
LogP2.77
Rot. Bonds1

About methyl 2-bromo-2-cyclohexylideneacetate

methyl 2-bromo-2-cyclohexylideneacetate (PubChem CID 11128189) has the molecular formula C9H13BrO2 and a molecular weight of 233.10 g/mol. Its IUPAC name is methyl 2-bromo-2-cyclohexylideneacetate.

Molecular Properties

Compound Namemethyl 2-bromo-2-cyclohexylideneacetate
PubChem CID11128189
Molecular FormulaC9H13BrO2
Molecular Weight233.10 g/mol
Exact Mass232.01
IUPAC Namemethyl 2-bromo-2-cyclohexylideneacetate
SMILESCOC(=O)C(Br)=C1CCCCC1
InChIInChI=1S/C9H13BrO2/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6H2,1H3
InChIKeyPFDQSXBGDOBQFP-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.10
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-2-cyclohexylideneacetate?
The IUPAC name of methyl 2-bromo-2-cyclohexylideneacetate (CID 11128189) is methyl 2-bromo-2-cyclohexylideneacetate.
What is the SMILES notation for methyl 2-bromo-2-cyclohexylideneacetate?
The canonical SMILES for methyl 2-bromo-2-cyclohexylideneacetate is COC(=O)C(Br)=C1CCCCC1.
What is the InChIKey of methyl 2-bromo-2-cyclohexylideneacetate?
The InChIKey is PFDQSXBGDOBQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrO2/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6H2,1H3.
What are the key properties of methyl 2-bromo-2-cyclohexylideneacetate?
methyl 2-bromo-2-cyclohexylideneacetate has a molecular weight of 233.10 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-2-cyclohexylideneacetate is sourced from PubChem (CID 11128189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).