ethyl (1R)-6-(1-methoxyethyl)bicyclo[4.1.0]hepta-2,4-diene-3-carboxylate

C13H18O3 — CID 170732561

IUPACethyl (1R)-6-(1-methoxyethyl)bicyclo[4.1.0]hepta-2,4-diene-3-carboxylate
SMILESCCOC(=O)C1=C[C@H]2CC2(C(C)OC)C=C1
InChIInChI=1S/C13H18O3/c1-4-16-12(14)10-5-6-13(9(2)15-3)8-11(13)7-10/h5-7,9,11H,4,8H2,1-3H3/t9?,11-,13?/m0/s1
InChIKeyAXHORKIOBJMZJR-QDYJBQRPSA-N
MW222.28 g/mol
LogP2.09
Rot. Bonds4

About ethyl (1R)-6-(1-methoxyethyl)bicyclo[4.1.0]hepta-2,4-diene-3-carboxylate

ethyl (1R)-6-(1-methoxyethyl)bicyclo[4.1.0]hepta-2,4-diene-3-carboxylate (PubChem CID 170732561) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is ethyl (1R)-6-(1-methoxyethyl)bicyclo[4.1.0]hepta-2,4-diene-3-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-6-(1-methoxyethyl)bicyclo[4.1.0]hepta-2,4-diene-3-carboxylate
PubChem CID170732561
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Nameethyl (1R)-6-(1-methoxyethyl)bicyclo[4.1.0]hepta-2,4-diene-3-carboxylate
SMILESCCOC(=O)C1=C[C@H]2CC2(C(C)OC)C=C1
InChIInChI=1S/C13H18O3/c1-4-16-12(14)10-5-6-13(9(2)15-3)8-11(13)7-10/h5-7,9,11H,4,8H2,1-3H3/t9?,11-,13?/m0/s1
InChIKeyAXHORKIOBJMZJR-QDYJBQRPSA-N
XLogP2.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-6-(1-methoxyethyl)bicyclo[4.1.0]hepta-2,4-diene-3-carboxylate?
The IUPAC name of ethyl (1R)-6-(1-methoxyethyl)bicyclo[4.1.0]hepta-2,4-diene-3-carboxylate (CID 170732561) is ethyl (1R)-6-(1-methoxyethyl)bicyclo[4.1.0]hepta-2,4-diene-3-carboxylate.
What is the SMILES notation for ethyl (1R)-6-(1-methoxyethyl)bicyclo[4.1.0]hepta-2,4-diene-3-carboxylate?
The canonical SMILES for ethyl (1R)-6-(1-methoxyethyl)bicyclo[4.1.0]hepta-2,4-diene-3-carboxylate is CCOC(=O)C1=C[C@H]2CC2(C(C)OC)C=C1.
What is the InChIKey of ethyl (1R)-6-(1-methoxyethyl)bicyclo[4.1.0]hepta-2,4-diene-3-carboxylate?
The InChIKey is AXHORKIOBJMZJR-QDYJBQRPSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-16-12(14)10-5-6-13(9(2)15-3)8-11(13)7-10/h5-7,9,11H,4,8H2,1-3H3/t9?,11-,13?/m0/s1.
What are the key properties of ethyl (1R)-6-(1-methoxyethyl)bicyclo[4.1.0]hepta-2,4-diene-3-carboxylate?
ethyl (1R)-6-(1-methoxyethyl)bicyclo[4.1.0]hepta-2,4-diene-3-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-6-(1-methoxyethyl)bicyclo[4.1.0]hepta-2,4-diene-3-carboxylate is sourced from PubChem (CID 170732561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).