methyl (1R,2R,4Z,5S)-2-ethyl-4-ethylidenebicyclo[3.2.0]hept-6-ene-6-carboxylate

C13H18O2 — CID 134968817

IUPACmethyl (1R,2R,4Z,5S)-2-ethyl-4-ethylidenebicyclo[3.2.0]hept-6-ene-6-carboxylate
SMILESC/C=C1/C[C@@H](CC)[C@@H]2C=C(C(=O)OC)[C@H]12
InChIInChI=1S/C13H18O2/c1-4-8-6-9(5-2)12-10(8)7-11(12)13(14)15-3/h5,7-8,10,12H,4,6H2,1-3H3/b9-5-/t8-,10+,12-/m1/s1
InChIKeyOHOPZSSDHVMNRF-DLSPHBJFSA-N
MW206.28 g/mol
LogP2.71
Rot. Bonds2

About methyl (1R,2R,4Z,5S)-2-ethyl-4-ethylidenebicyclo[3.2.0]hept-6-ene-6-carboxylate

methyl (1R,2R,4Z,5S)-2-ethyl-4-ethylidenebicyclo[3.2.0]hept-6-ene-6-carboxylate (PubChem CID 134968817) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is methyl (1R,2R,4Z,5S)-2-ethyl-4-ethylidenebicyclo[3.2.0]hept-6-ene-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,4Z,5S)-2-ethyl-4-ethylidenebicyclo[3.2.0]hept-6-ene-6-carboxylate
PubChem CID134968817
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Namemethyl (1R,2R,4Z,5S)-2-ethyl-4-ethylidenebicyclo[3.2.0]hept-6-ene-6-carboxylate
SMILESC/C=C1/C[C@@H](CC)[C@@H]2C=C(C(=O)OC)[C@H]12
InChIInChI=1S/C13H18O2/c1-4-8-6-9(5-2)12-10(8)7-11(12)13(14)15-3/h5,7-8,10,12H,4,6H2,1-3H3/b9-5-/t8-,10+,12-/m1/s1
InChIKeyOHOPZSSDHVMNRF-DLSPHBJFSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1R,2R,4Z,5S)-2-ethyl-4-ethylidenebicyclo[3.2.0]hept-6-ene-6-carboxylate?
The IUPAC name of methyl (1R,2R,4Z,5S)-2-ethyl-4-ethylidenebicyclo[3.2.0]hept-6-ene-6-carboxylate (CID 134968817) is methyl (1R,2R,4Z,5S)-2-ethyl-4-ethylidenebicyclo[3.2.0]hept-6-ene-6-carboxylate.
What is the SMILES notation for methyl (1R,2R,4Z,5S)-2-ethyl-4-ethylidenebicyclo[3.2.0]hept-6-ene-6-carboxylate?
The canonical SMILES for methyl (1R,2R,4Z,5S)-2-ethyl-4-ethylidenebicyclo[3.2.0]hept-6-ene-6-carboxylate is C/C=C1/C[C@@H](CC)[C@@H]2C=C(C(=O)OC)[C@H]12.
What is the InChIKey of methyl (1R,2R,4Z,5S)-2-ethyl-4-ethylidenebicyclo[3.2.0]hept-6-ene-6-carboxylate?
The InChIKey is OHOPZSSDHVMNRF-DLSPHBJFSA-N. The full InChI is InChI=1S/C13H18O2/c1-4-8-6-9(5-2)12-10(8)7-11(12)13(14)15-3/h5,7-8,10,12H,4,6H2,1-3H3/b9-5-/t8-,10+,12-/m1/s1.
What are the key properties of methyl (1R,2R,4Z,5S)-2-ethyl-4-ethylidenebicyclo[3.2.0]hept-6-ene-6-carboxylate?
methyl (1R,2R,4Z,5S)-2-ethyl-4-ethylidenebicyclo[3.2.0]hept-6-ene-6-carboxylate has a molecular weight of 206.28 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,4Z,5S)-2-ethyl-4-ethylidenebicyclo[3.2.0]hept-6-ene-6-carboxylate is sourced from PubChem (CID 134968817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).