bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C21H30O8 — CID 22023846

IUPACbis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)COC(=O)C1C2C=CC(C2)C1C(=O)OCC(=O)OC(C)(C)C
InChIInChI=1S/C21H30O8/c1-20(2,3)28-14(22)10-26-18(24)16-12-7-8-13(9-12)17(16)19(25)27-11-15(23)29-21(4,5)6/h7-8,12-13,16-17H,9-11H2,1-6H3
InChIKeyVMQPAOIFXSIHEJ-UHFFFAOYSA-N
MW410.46 g/mol
LogP2.19
Rot. Bonds6

About bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 22023846) has the molecular formula C21H30O8 and a molecular weight of 410.46 g/mol. Its IUPAC name is bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namebis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID22023846
Molecular FormulaC21H30O8
Molecular Weight410.46 g/mol
Exact Mass410.19
IUPAC Namebis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)COC(=O)C1C2C=CC(C2)C1C(=O)OCC(=O)OC(C)(C)C
InChIInChI=1S/C21H30O8/c1-20(2,3)28-14(22)10-26-18(24)16-12-7-8-13(9-12)17(16)19(25)27-11-15(23)29-21(4,5)6/h7-8,12-13,16-17H,9-11H2,1-6H3
InChIKeyVMQPAOIFXSIHEJ-UHFFFAOYSA-N
XLogP2.19
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis[1,1-bis[(2-methylpropan-2-yl)oxy]ethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 70173445
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] cyclobutanecarboxylate
CID 142797891
(1S,2S,3S,4R)-3-ethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 13005433
bis(trifluoromethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 22172266
bis(prop-2-enyl) (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 98168327
tert-butyl 3-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 176874445
bis[2-(dimethylamino)ethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 67291911
dimethyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11020143
dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 98044884
(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R)-1-phenylethanamine
CID 139248001
dimethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;methane
CID 159731557
tert-butyl 3-benzylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 139805804

Frequently Asked Questions

What is the IUPAC name of bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 22023846) is bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is CC(C)(C)OC(=O)COC(=O)C1C2C=CC(C2)C1C(=O)OCC(=O)OC(C)(C)C.
What is the InChIKey of bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is VMQPAOIFXSIHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O8/c1-20(2,3)28-14(22)10-26-18(24)16-12-7-8-13(9-12)17(16)19(25)27-11-15(23)29-21(4,5)6/h7-8,12-13,16-17H,9-11H2,1-6H3.
What are the key properties of bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 410.46 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 22023846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).