ethenyl (1R,5S,6S)-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate

C9H8O3 — CID 59712893

IUPACethenyl (1R,5S,6S)-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate
SMILESC=COC(=O)[C@H]1[C@@H]2C=CC(=O)[C@@H]21
InChIInChI=1S/C9H8O3/c1-2-12-9(11)8-5-3-4-6(10)7(5)8/h2-5,7-8H,1H2/t5-,7-,8+/m1/s1
InChIKeyQJQQGKOULVDVPD-NJUXHZRNSA-N
MW164.16 g/mol
LogP0.67
Rot. Bonds2

About ethenyl (1R,5S,6S)-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate

ethenyl (1R,5S,6S)-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate (PubChem CID 59712893) has the molecular formula C9H8O3 and a molecular weight of 164.16 g/mol. Its IUPAC name is ethenyl (1R,5S,6S)-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate.

Molecular Properties

Compound Nameethenyl (1R,5S,6S)-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate
PubChem CID59712893
Molecular FormulaC9H8O3
Molecular Weight164.16 g/mol
Exact Mass164.05
IUPAC Nameethenyl (1R,5S,6S)-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate
SMILESC=COC(=O)[C@H]1[C@@H]2C=CC(=O)[C@@H]21
InChIInChI=1S/C9H8O3/c1-2-12-9(11)8-5-3-4-6(10)7(5)8/h2-5,7-8H,1H2/t5-,7-,8+/m1/s1
InChIKeyQJQQGKOULVDVPD-NJUXHZRNSA-N
XLogP0.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

ethyl (1R,5S,6S)-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate
CID 10986608
Methyl (4-oxocyclopent-2-en-1-yl)acetate
CID 13674084
Methyl [(1S)-4-oxocyclopent-2-en-1-yl]acetate
CID 13674085
ethyl (1S, 5R, 6S)-3-fluoro-2-oxobicyclo[3.1.0]hex-3-ene-6-carboxyl ate
CID 10773828
Methyl 6-fluoro-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate
CID 20715396
methyl (1S,5S,6S)-6-fluoro-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate
CID 58193975
methyl (1R,5R,6R)-6-fluoro-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate
CID 68202611
(1RS,5RS,6RS)ethyl 6-fluoro-2-oxobicyclo[3.1.0]hex-3-en-6-carboxylate
CID 69853125
Ethyl 3-fluoro-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate
CID 85263803
Propan-2-yl 3-fluoro-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate
CID 141586675
methyl (1S,5S,6S)-6-fluoro-5-methyl-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate
CID 143896680
(2-Oxocyclohex-3-enyl)acetic acid, methyl ester
CID 549432

Frequently Asked Questions

What is the IUPAC name of ethenyl (1R,5S,6S)-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate?
The IUPAC name of ethenyl (1R,5S,6S)-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate (CID 59712893) is ethenyl (1R,5S,6S)-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate.
What is the SMILES notation for ethenyl (1R,5S,6S)-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate?
The canonical SMILES for ethenyl (1R,5S,6S)-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate is C=COC(=O)[C@H]1[C@@H]2C=CC(=O)[C@@H]21.
What is the InChIKey of ethenyl (1R,5S,6S)-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate?
The InChIKey is QJQQGKOULVDVPD-NJUXHZRNSA-N. The full InChI is InChI=1S/C9H8O3/c1-2-12-9(11)8-5-3-4-6(10)7(5)8/h2-5,7-8H,1H2/t5-,7-,8+/m1/s1.
What are the key properties of ethenyl (1R,5S,6S)-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate?
ethenyl (1R,5S,6S)-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate has a molecular weight of 164.16 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl (1R,5S,6S)-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate is sourced from PubChem (CID 59712893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).