ditert-butyl 5-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2,3-dicarboxylate

C21H32O6 — CID 89116229

IUPACditert-butyl 5-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESC=C(C)C(=O)OC1CC2CC1C(C(=O)OC(C)(C)C)C2C(=O)OC(C)(C)C
InChIInChI=1S/C21H32O6/c1-11(2)17(22)25-14-10-12-9-13(14)16(19(24)27-21(6,7)8)15(12)18(23)26-20(3,4)5/h12-16H,1,9-10H2,2-8H3
InChIKeyHDINPCHDZBAUKW-UHFFFAOYSA-N
MW380.48 g/mol
LogP3.43
Rot. Bonds4

About ditert-butyl 5-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2,3-dicarboxylate

ditert-butyl 5-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 89116229) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is ditert-butyl 5-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 5-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID89116229
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Nameditert-butyl 5-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESC=C(C)C(=O)OC1CC2CC1C(C(=O)OC(C)(C)C)C2C(=O)OC(C)(C)C
InChIInChI=1S/C21H32O6/c1-11(2)17(22)25-14-10-12-9-13(14)16(19(24)27-21(6,7)8)15(12)18(23)26-20(3,4)5/h12-16H,1,9-10H2,2-8H3
InChIKeyHDINPCHDZBAUKW-UHFFFAOYSA-N
XLogP3.43
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S,4R,5R,6S)-5,6-bis(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 121423123
methyl 3-methyl-6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 143139267
tetratert-butyl bicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate
CID 11431939
[(1S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate
CID 102408492
[4-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-3-yl] 2-methylprop-2-enoate
CID 59414810
(4-oxo-3-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate
CID 59460117
[(6R)-3-amino-8-tricyclo[5.2.1.02,6]dec-4-enyl] 2-methylprop-2-enoate
CID 118204435
[(1R)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylen-1-yl] 2-methylprop-2-enoate
CID 18448252
tert-butyl 4-(2-methylprop-2-enoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
CID 89204016
tert-butyl 9-prop-2-enoyloxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 10246191
[(7S)-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylprop-2-enoate
CID 126487493
(12-ethyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 2-methylprop-2-enoate
CID 58670484

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 5-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of ditert-butyl 5-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 89116229) is ditert-butyl 5-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for ditert-butyl 5-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for ditert-butyl 5-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2,3-dicarboxylate is C=C(C)C(=O)OC1CC2CC1C(C(=O)OC(C)(C)C)C2C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 5-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is HDINPCHDZBAUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O6/c1-11(2)17(22)25-14-10-12-9-13(14)16(19(24)27-21(6,7)8)15(12)18(23)26-20(3,4)5/h12-16H,1,9-10H2,2-8H3.
What are the key properties of ditert-butyl 5-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2,3-dicarboxylate?
ditert-butyl 5-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 380.48 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 5-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 89116229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).