tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-prop-2-enoyloxyacetyl)oxypropanoate

C19H26O6 — CID 88981045

IUPACtert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-prop-2-enoyloxyacetyl)oxypropanoate
SMILESC=CC(=O)OCC(=O)OC(CC(=O)OC(C)(C)C)C1CC2C=CC1C2
InChIInChI=1S/C19H26O6/c1-5-16(20)23-11-18(22)24-15(10-17(21)25-19(2,3)4)14-9-12-6-7-13(14)8-12/h5-7,12-15H,1,8-11H2,2-4H3
InChIKeyGNSVYCQCLDPTBH-UHFFFAOYSA-N
MW350.41 g/mol
LogP2.57
Rot. Bonds7

About tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-prop-2-enoyloxyacetyl)oxypropanoate

tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-prop-2-enoyloxyacetyl)oxypropanoate (PubChem CID 88981045) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-prop-2-enoyloxyacetyl)oxypropanoate.

Molecular Properties

Compound Nametert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-prop-2-enoyloxyacetyl)oxypropanoate
PubChem CID88981045
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Nametert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-prop-2-enoyloxyacetyl)oxypropanoate
SMILESC=CC(=O)OCC(=O)OC(CC(=O)OC(C)(C)C)C1CC2C=CC1C2
InChIInChI=1S/C19H26O6/c1-5-16(20)23-11-18(22)24-15(10-17(21)25-19(2,3)4)14-9-12-6-7-13(14)8-12/h5-7,12-15H,1,8-11H2,2-4H3
InChIKeyGNSVYCQCLDPTBH-UHFFFAOYSA-N
XLogP2.57
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-Oxiranecarboxylic acid, 3-bicyclo[2.2.1]hept-5-en-2-yl-3-methyl-, methyl ester
CID 166246
Tert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;(2-oxooxolan-3-yl) 2-(trifluoromethyl)prop-2-enoate
CID 158334240
8-O-ethyl 10-O-prop-2-enyl (1R,2R,5R,6R,8R)-1,5-dimethyl-7-oxo-11-oxatricyclo[6.2.1.02,6]undec-9-ene-8,10-dicarboxylate
CID 46900160
(1R,2Z,5S,11S,12S)-3-methyl-11-prop-1-en-2-yl-6,16-dioxatetracyclo[10.3.1.15,8.01,12]heptadeca-2,8(17),14-triene-7,13-dione
CID 134951558
2-(3-Acetoxytricyclo[5.2.1.0(2,6)]deca-4,8-dien-3-yl)propionic acid, methyl ester
CID 591701
(1-Ethoxy-1-oxopropan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 13306382
(1-Oxo-1-propan-2-yloxypropan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 13306392
(1-Methoxy-1-oxopropan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 13548047
Tert-butyl 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate
CID 15508716
2-Methylbutan-2-yl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-methyloxirane-2-carboxylate
CID 18345747
2-Methylbutan-2-yl 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate
CID 18345748
(1-Cyclohexylcyclopentyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-methyloxirane-2-carboxylate
CID 18345749

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-prop-2-enoyloxyacetyl)oxypropanoate?
The IUPAC name of tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-prop-2-enoyloxyacetyl)oxypropanoate (CID 88981045) is tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-prop-2-enoyloxyacetyl)oxypropanoate.
What is the SMILES notation for tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-prop-2-enoyloxyacetyl)oxypropanoate?
The canonical SMILES for tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-prop-2-enoyloxyacetyl)oxypropanoate is C=CC(=O)OCC(=O)OC(CC(=O)OC(C)(C)C)C1CC2C=CC1C2.
What is the InChIKey of tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-prop-2-enoyloxyacetyl)oxypropanoate?
The InChIKey is GNSVYCQCLDPTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O6/c1-5-16(20)23-11-18(22)24-15(10-17(21)25-19(2,3)4)14-9-12-6-7-13(14)8-12/h5-7,12-15H,1,8-11H2,2-4H3.
What are the key properties of tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-prop-2-enoyloxyacetyl)oxypropanoate?
tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-prop-2-enoyloxyacetyl)oxypropanoate has a molecular weight of 350.41 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-prop-2-enoyloxyacetyl)oxypropanoate is sourced from PubChem (CID 88981045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).