ethyl 3-(chloromethyl)-3-formylbicyclo[2.1.1]hexane-1-carboxylate

C11H15ClO3 — CID 166923712

IUPACethyl 3-(chloromethyl)-3-formylbicyclo[2.1.1]hexane-1-carboxylate
SMILESCCOC(=O)C12CC(C1)C(C=O)(CCl)C2
InChIInChI=1S/C11H15ClO3/c1-2-15-9(14)10-3-8(4-10)11(5-10,6-12)7-13/h7-8H,2-6H2,1H3
InChIKeyFVSQEZVVIACRHH-UHFFFAOYSA-N
MW230.69 g/mol
LogP1.77
Rot. Bonds4

About ethyl 3-(chloromethyl)-3-formylbicyclo[2.1.1]hexane-1-carboxylate

ethyl 3-(chloromethyl)-3-formylbicyclo[2.1.1]hexane-1-carboxylate (PubChem CID 166923712) has the molecular formula C11H15ClO3 and a molecular weight of 230.69 g/mol. Its IUPAC name is ethyl 3-(chloromethyl)-3-formylbicyclo[2.1.1]hexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(chloromethyl)-3-formylbicyclo[2.1.1]hexane-1-carboxylate
PubChem CID166923712
Molecular FormulaC11H15ClO3
Molecular Weight230.69 g/mol
Exact Mass230.07
IUPAC Nameethyl 3-(chloromethyl)-3-formylbicyclo[2.1.1]hexane-1-carboxylate
SMILESCCOC(=O)C12CC(C1)C(C=O)(CCl)C2
InChIInChI=1S/C11H15ClO3/c1-2-15-9(14)10-3-8(4-10)11(5-10,6-12)7-13/h7-8H,2-6H2,1H3
InChIKeyFVSQEZVVIACRHH-UHFFFAOYSA-N
XLogP1.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.69
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(chloromethyl)-3-formylbicyclo[2.1.1]hexane-1-carboxylate?
The IUPAC name of ethyl 3-(chloromethyl)-3-formylbicyclo[2.1.1]hexane-1-carboxylate (CID 166923712) is ethyl 3-(chloromethyl)-3-formylbicyclo[2.1.1]hexane-1-carboxylate.
What is the SMILES notation for ethyl 3-(chloromethyl)-3-formylbicyclo[2.1.1]hexane-1-carboxylate?
The canonical SMILES for ethyl 3-(chloromethyl)-3-formylbicyclo[2.1.1]hexane-1-carboxylate is CCOC(=O)C12CC(C1)C(C=O)(CCl)C2.
What is the InChIKey of ethyl 3-(chloromethyl)-3-formylbicyclo[2.1.1]hexane-1-carboxylate?
The InChIKey is FVSQEZVVIACRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO3/c1-2-15-9(14)10-3-8(4-10)11(5-10,6-12)7-13/h7-8H,2-6H2,1H3.
What are the key properties of ethyl 3-(chloromethyl)-3-formylbicyclo[2.1.1]hexane-1-carboxylate?
ethyl 3-(chloromethyl)-3-formylbicyclo[2.1.1]hexane-1-carboxylate has a molecular weight of 230.69 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(chloromethyl)-3-formylbicyclo[2.1.1]hexane-1-carboxylate is sourced from PubChem (CID 166923712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).