methyl (3S,6S)-3-methyl-7-oxobicyclo[4.2.0]oct-4-ene-3-carboxylate

C11H14O3 — CID 135023153

IUPACmethyl (3S,6S)-3-methyl-7-oxobicyclo[4.2.0]oct-4-ene-3-carboxylate
SMILESCOC(=O)[C@]1(C)C=C[C@H]2C(=O)CC2C1
InChIInChI=1S/C11H14O3/c1-11(10(13)14-2)4-3-8-7(6-11)5-9(8)12/h3-4,7-8H,5-6H2,1-2H3/t7?,8-,11-/m1/s1
InChIKeyFRJMCUVTEYLHIP-XLQYWTITSA-N
MW194.23 g/mol
LogP1.33
Rot. Bonds1

About methyl (3S,6S)-3-methyl-7-oxobicyclo[4.2.0]oct-4-ene-3-carboxylate

methyl (3S,6S)-3-methyl-7-oxobicyclo[4.2.0]oct-4-ene-3-carboxylate (PubChem CID 135023153) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is methyl (3S,6S)-3-methyl-7-oxobicyclo[4.2.0]oct-4-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,6S)-3-methyl-7-oxobicyclo[4.2.0]oct-4-ene-3-carboxylate
PubChem CID135023153
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Namemethyl (3S,6S)-3-methyl-7-oxobicyclo[4.2.0]oct-4-ene-3-carboxylate
SMILESCOC(=O)[C@]1(C)C=C[C@H]2C(=O)CC2C1
InChIInChI=1S/C11H14O3/c1-11(10(13)14-2)4-3-8-7(6-11)5-9(8)12/h3-4,7-8H,5-6H2,1-2H3/t7?,8-,11-/m1/s1
InChIKeyFRJMCUVTEYLHIP-XLQYWTITSA-N
XLogP1.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,6S)-3-methyl-7-oxobicyclo[4.2.0]oct-4-ene-3-carboxylate?
The IUPAC name of methyl (3S,6S)-3-methyl-7-oxobicyclo[4.2.0]oct-4-ene-3-carboxylate (CID 135023153) is methyl (3S,6S)-3-methyl-7-oxobicyclo[4.2.0]oct-4-ene-3-carboxylate.
What is the SMILES notation for methyl (3S,6S)-3-methyl-7-oxobicyclo[4.2.0]oct-4-ene-3-carboxylate?
The canonical SMILES for methyl (3S,6S)-3-methyl-7-oxobicyclo[4.2.0]oct-4-ene-3-carboxylate is COC(=O)[C@]1(C)C=C[C@H]2C(=O)CC2C1.
What is the InChIKey of methyl (3S,6S)-3-methyl-7-oxobicyclo[4.2.0]oct-4-ene-3-carboxylate?
The InChIKey is FRJMCUVTEYLHIP-XLQYWTITSA-N. The full InChI is InChI=1S/C11H14O3/c1-11(10(13)14-2)4-3-8-7(6-11)5-9(8)12/h3-4,7-8H,5-6H2,1-2H3/t7?,8-,11-/m1/s1.
What are the key properties of methyl (3S,6S)-3-methyl-7-oxobicyclo[4.2.0]oct-4-ene-3-carboxylate?
methyl (3S,6S)-3-methyl-7-oxobicyclo[4.2.0]oct-4-ene-3-carboxylate has a molecular weight of 194.23 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6S)-3-methyl-7-oxobicyclo[4.2.0]oct-4-ene-3-carboxylate is sourced from PubChem (CID 135023153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).