1-(2-bicyclo[2.2.1]heptanylmethoxy)ethyl acetate

C12H20O3 — CID 58944291

IUPAC1-(2-bicyclo[2.2.1]heptanylmethoxy)ethyl acetate
SMILESCC(=O)OC(C)OCC1CC2CCC1C2
InChIInChI=1S/C12H20O3/c1-8(13)15-9(2)14-7-12-6-10-3-4-11(12)5-10/h9-12H,3-7H2,1-2H3
InChIKeyIAOSCGOVBXEYTC-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.35
Rot. Bonds4

About 1-(2-bicyclo[2.2.1]heptanylmethoxy)ethyl acetate

1-(2-bicyclo[2.2.1]heptanylmethoxy)ethyl acetate (PubChem CID 58944291) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanylmethoxy)ethyl acetate.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanylmethoxy)ethyl acetate
PubChem CID58944291
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name1-(2-bicyclo[2.2.1]heptanylmethoxy)ethyl acetate
SMILESCC(=O)OC(C)OCC1CC2CCC1C2
InChIInChI=1S/C12H20O3/c1-8(13)15-9(2)14-7-12-6-10-3-4-11(12)5-10/h9-12H,3-7H2,1-2H3
InChIKeyIAOSCGOVBXEYTC-UHFFFAOYSA-N
XLogP2.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanylmethoxy)ethyl acetate?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanylmethoxy)ethyl acetate (CID 58944291) is 1-(2-bicyclo[2.2.1]heptanylmethoxy)ethyl acetate.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanylmethoxy)ethyl acetate?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanylmethoxy)ethyl acetate is CC(=O)OC(C)OCC1CC2CCC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanylmethoxy)ethyl acetate?
The InChIKey is IAOSCGOVBXEYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-8(13)15-9(2)14-7-12-6-10-3-4-11(12)5-10/h9-12H,3-7H2,1-2H3.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanylmethoxy)ethyl acetate?
1-(2-bicyclo[2.2.1]heptanylmethoxy)ethyl acetate has a molecular weight of 212.29 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanylmethoxy)ethyl acetate is sourced from PubChem (CID 58944291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).