tert-butyl (2Z)-2-[(1R,3R,5R)-3-ethenyl-6-bicyclo[3.2.0]heptanylidene]acetate

C15H22O2 — CID 129283593

IUPACtert-butyl (2Z)-2-[(1R,3R,5R)-3-ethenyl-6-bicyclo[3.2.0]heptanylidene]acetate
SMILESC=C[C@@H]1C[C@@H]2C/C(=C/C(=O)OC(C)(C)C)[C@@H]2C1
InChIInChI=1S/C15H22O2/c1-5-10-6-11-8-12(13(11)7-10)9-14(16)17-15(2,3)4/h5,9-11,13H,1,6-8H2,2-4H3/b12-9-/t10-,11-,13-/m1/s1
InChIKeyLJSBXMMODXAUPY-MMHVITONSA-N
MW234.34 g/mol
LogP3.49
Rot. Bonds2

About tert-butyl (2Z)-2-[(1R,3R,5R)-3-ethenyl-6-bicyclo[3.2.0]heptanylidene]acetate

tert-butyl (2Z)-2-[(1R,3R,5R)-3-ethenyl-6-bicyclo[3.2.0]heptanylidene]acetate (PubChem CID 129283593) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is tert-butyl (2Z)-2-[(1R,3R,5R)-3-ethenyl-6-bicyclo[3.2.0]heptanylidene]acetate.

Molecular Properties

Compound Nametert-butyl (2Z)-2-[(1R,3R,5R)-3-ethenyl-6-bicyclo[3.2.0]heptanylidene]acetate
PubChem CID129283593
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Nametert-butyl (2Z)-2-[(1R,3R,5R)-3-ethenyl-6-bicyclo[3.2.0]heptanylidene]acetate
SMILESC=C[C@@H]1C[C@@H]2C/C(=C/C(=O)OC(C)(C)C)[C@@H]2C1
InChIInChI=1S/C15H22O2/c1-5-10-6-11-8-12(13(11)7-10)9-14(16)17-15(2,3)4/h5,9-11,13H,1,6-8H2,2-4H3/b12-9-/t10-,11-,13-/m1/s1
InChIKeyLJSBXMMODXAUPY-MMHVITONSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (2Z)-2-[(1R,3R,5R)-3-ethenyl-6-bicyclo[3.2.0]heptanylidene]acetate with MolForge

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Related Compounds

2-methylpropyl (2E)-2-[(1R,3R,5R)-3-ethenyl-6-bicyclo[3.2.0]heptanylidene]acetate
CID 129304454
tert-butyl (2Z)-2-(2-bicyclo[2.2.1]heptanylidene)acetate
CID 164648779
tert-butyl [3-ethenyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohexyl] carbonate
CID 21185029
tert-butyl 2-[(1S,5R)-3-butan-2-yl-6-bicyclo[3.2.0]hept-3-enylidene]acetate
CID 131728904
tert-butyl 2-[(1S,5R)-3-propyl-6-bicyclo[3.2.0]hept-3-enylidene]acetate
CID 86646125
tert-butyl prop-2-enoate
CID 158231977
tert-butyl prop-2-enoate;cyclopentatetracontane
CID 174869509
tert-butyl prop-2-enoate;cyclononadecane
CID 174964635
tert-butyl prop-2-enoate;cycloicosane
CID 174934602
tert-butyl prop-2-enoate;methanol
CID 174833528
tert-butyl 2-ethenylcyclopropane-1-carboxylate
CID 14140138
tert-butyl 2-[(1R,5S)-3-(cyclohexylmethyl)-6-bicyclo[3.2.0]hept-3-enylidene]acetate
CID 129283510

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2Z)-2-[(1R,3R,5R)-3-ethenyl-6-bicyclo[3.2.0]heptanylidene]acetate?
The IUPAC name of tert-butyl (2Z)-2-[(1R,3R,5R)-3-ethenyl-6-bicyclo[3.2.0]heptanylidene]acetate (CID 129283593) is tert-butyl (2Z)-2-[(1R,3R,5R)-3-ethenyl-6-bicyclo[3.2.0]heptanylidene]acetate.
What is the SMILES notation for tert-butyl (2Z)-2-[(1R,3R,5R)-3-ethenyl-6-bicyclo[3.2.0]heptanylidene]acetate?
The canonical SMILES for tert-butyl (2Z)-2-[(1R,3R,5R)-3-ethenyl-6-bicyclo[3.2.0]heptanylidene]acetate is C=C[C@@H]1C[C@@H]2C/C(=C/C(=O)OC(C)(C)C)[C@@H]2C1.
What is the InChIKey of tert-butyl (2Z)-2-[(1R,3R,5R)-3-ethenyl-6-bicyclo[3.2.0]heptanylidene]acetate?
The InChIKey is LJSBXMMODXAUPY-MMHVITONSA-N. The full InChI is InChI=1S/C15H22O2/c1-5-10-6-11-8-12(13(11)7-10)9-14(16)17-15(2,3)4/h5,9-11,13H,1,6-8H2,2-4H3/b12-9-/t10-,11-,13-/m1/s1.
What are the key properties of tert-butyl (2Z)-2-[(1R,3R,5R)-3-ethenyl-6-bicyclo[3.2.0]heptanylidene]acetate?
tert-butyl (2Z)-2-[(1R,3R,5R)-3-ethenyl-6-bicyclo[3.2.0]heptanylidene]acetate has a molecular weight of 234.34 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2Z)-2-[(1R,3R,5R)-3-ethenyl-6-bicyclo[3.2.0]heptanylidene]acetate is sourced from PubChem (CID 129283593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).