tert-butyl 2-[(1S,5R)-3-propyl-6-bicyclo[3.2.0]hept-3-enylidene]acetate

C16H24O2 — CID 86646125

IUPACtert-butyl 2-[(1S,5R)-3-propyl-6-bicyclo[3.2.0]hept-3-enylidene]acetate
SMILESCCCC1=C[C@@H]2C(=CC(=O)OC(C)(C)C)C[C@@H]2C1
InChIInChI=1S/C16H24O2/c1-5-6-11-7-12-9-13(14(12)8-11)10-15(17)18-16(2,3)4/h8,10,12,14H,5-7,9H2,1-4H3/t12-,14-/m0/s1
InChIKeyVRWLBIDVBIONFN-JSGCOSHPSA-N
MW248.37 g/mol
LogP4.02
Rot. Bonds3

About tert-butyl 2-[(1S,5R)-3-propyl-6-bicyclo[3.2.0]hept-3-enylidene]acetate

tert-butyl 2-[(1S,5R)-3-propyl-6-bicyclo[3.2.0]hept-3-enylidene]acetate (PubChem CID 86646125) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is tert-butyl 2-[(1S,5R)-3-propyl-6-bicyclo[3.2.0]hept-3-enylidene]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1S,5R)-3-propyl-6-bicyclo[3.2.0]hept-3-enylidene]acetate
PubChem CID86646125
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Nametert-butyl 2-[(1S,5R)-3-propyl-6-bicyclo[3.2.0]hept-3-enylidene]acetate
SMILESCCCC1=C[C@@H]2C(=CC(=O)OC(C)(C)C)C[C@@H]2C1
InChIInChI=1S/C16H24O2/c1-5-6-11-7-12-9-13(14(12)8-11)10-15(17)18-16(2,3)4/h8,10,12,14H,5-7,9H2,1-4H3/t12-,14-/m0/s1
InChIKeyVRWLBIDVBIONFN-JSGCOSHPSA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.02
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'}

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Related Compounds

tert-butyl 2-[(1R,5S)-3-(cyclohexylmethyl)-6-bicyclo[3.2.0]hept-3-enylidene]acetate
CID 129283510
tert-butyl 2-[(1S,5R)-3-butan-2-yl-6-bicyclo[3.2.0]hept-3-enylidene]acetate
CID 131728904
tert-butyl (2Z)-2-(2-bicyclo[2.2.1]heptanylidene)acetate
CID 164648779
tert-butyl (2Z)-2-[(1R,3R,5R)-3-ethenyl-6-bicyclo[3.2.0]heptanylidene]acetate
CID 129283593
(1R,5S)-3-butylbicyclo[3.2.0]hept-3-en-6-one
CID 129409262
tert-butyl 6-[(3R,5S)-3,5-dihydroxycyclopenten-1-yl]hexanoate
CID 134905717
diethyl 2-(3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene)propanedioate
CID 131743293
ditert-butyl 2-[6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate
CID 140682445
tert-butyl (3E)-3-(2-ethoxy-2-oxoethylidene)-4-hydroxypiperidine-1-carboxylate
CID 169440077
ditert-butyl (E)-2-methylbut-2-enedioate
CID 12721570
tert-butyl 2-cyclobutylideneacetate;formic acid
CID 162050243
(2S,4E)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]pyrrolidine-1,2-dicarboxylic acid
CID 174157501

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S,5R)-3-propyl-6-bicyclo[3.2.0]hept-3-enylidene]acetate?
The IUPAC name of tert-butyl 2-[(1S,5R)-3-propyl-6-bicyclo[3.2.0]hept-3-enylidene]acetate (CID 86646125) is tert-butyl 2-[(1S,5R)-3-propyl-6-bicyclo[3.2.0]hept-3-enylidene]acetate.
What is the SMILES notation for tert-butyl 2-[(1S,5R)-3-propyl-6-bicyclo[3.2.0]hept-3-enylidene]acetate?
The canonical SMILES for tert-butyl 2-[(1S,5R)-3-propyl-6-bicyclo[3.2.0]hept-3-enylidene]acetate is CCCC1=C[C@@H]2C(=CC(=O)OC(C)(C)C)C[C@@H]2C1.
What is the InChIKey of tert-butyl 2-[(1S,5R)-3-propyl-6-bicyclo[3.2.0]hept-3-enylidene]acetate?
The InChIKey is VRWLBIDVBIONFN-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H24O2/c1-5-6-11-7-12-9-13(14(12)8-11)10-15(17)18-16(2,3)4/h8,10,12,14H,5-7,9H2,1-4H3/t12-,14-/m0/s1.
What are the key properties of tert-butyl 2-[(1S,5R)-3-propyl-6-bicyclo[3.2.0]hept-3-enylidene]acetate?
tert-butyl 2-[(1S,5R)-3-propyl-6-bicyclo[3.2.0]hept-3-enylidene]acetate has a molecular weight of 248.37 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S,5R)-3-propyl-6-bicyclo[3.2.0]hept-3-enylidene]acetate is sourced from PubChem (CID 86646125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).