bis[1,1-bis[(2-methylpropan-2-yl)oxy]ethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C29H50O8 — CID 70173445

IUPACbis[1,1-bis[(2-methylpropan-2-yl)oxy]ethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCC(C)(C)OC(C)(OC(=O)C1C2C=CC(C2)C1C(=O)OC(C)(OC(C)(C)C)OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C29H50O8/c1-24(2,3)34-28(13,35-25(4,5)6)32-22(30)20-18-15-16-19(17-18)21(20)23(31)33-29(14,36-26(7,8)9)37-27(10,11)12/h15-16,18-21H,17H2,1-14H3
InChIKeyORPVBYLLZARRPY-UHFFFAOYSA-N
MW526.71 g/mol
LogP6.12
Rot. Bonds8

About bis[1,1-bis[(2-methylpropan-2-yl)oxy]ethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

bis[1,1-bis[(2-methylpropan-2-yl)oxy]ethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 70173445) has the molecular formula C29H50O8 and a molecular weight of 526.71 g/mol. Its IUPAC name is bis[1,1-bis[(2-methylpropan-2-yl)oxy]ethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namebis[1,1-bis[(2-methylpropan-2-yl)oxy]ethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID70173445
Molecular FormulaC29H50O8
Molecular Weight526.71 g/mol
Exact Mass526.35
IUPAC Namebis[1,1-bis[(2-methylpropan-2-yl)oxy]ethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCC(C)(C)OC(C)(OC(=O)C1C2C=CC(C2)C1C(=O)OC(C)(OC(C)(C)C)OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C29H50O8/c1-24(2,3)34-28(13,35-25(4,5)6)32-22(30)20-18-15-16-19(17-18)21(20)23(31)33-29(14,36-26(7,8)9)37-27(10,11)12/h15-16,18-21H,17H2,1-14H3
InChIKeyORPVBYLLZARRPY-UHFFFAOYSA-N
XLogP6.12
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.71
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 22023846
bis(trifluoromethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 22172266
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
dimethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;methane
CID 159731557
bis(trimethylsilyl) (2S,3S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 101435000
(2R,3R)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 59710721
tert-butyl 5-hydroxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 139892607
(1R,2S,3R,4S)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11892964
tert-butyl 3-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 176874445
(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R)-1-phenylethanamine
CID 139248001
(1R,2S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 39345395

Frequently Asked Questions

What is the IUPAC name of bis[1,1-bis[(2-methylpropan-2-yl)oxy]ethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of bis[1,1-bis[(2-methylpropan-2-yl)oxy]ethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 70173445) is bis[1,1-bis[(2-methylpropan-2-yl)oxy]ethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for bis[1,1-bis[(2-methylpropan-2-yl)oxy]ethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for bis[1,1-bis[(2-methylpropan-2-yl)oxy]ethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is CC(C)(C)OC(C)(OC(=O)C1C2C=CC(C2)C1C(=O)OC(C)(OC(C)(C)C)OC(C)(C)C)OC(C)(C)C.
What is the InChIKey of bis[1,1-bis[(2-methylpropan-2-yl)oxy]ethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is ORPVBYLLZARRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O8/c1-24(2,3)34-28(13,35-25(4,5)6)32-22(30)20-18-15-16-19(17-18)21(20)23(31)33-29(14,36-26(7,8)9)37-27(10,11)12/h15-16,18-21H,17H2,1-14H3.
What are the key properties of bis[1,1-bis[(2-methylpropan-2-yl)oxy]ethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
bis[1,1-bis[(2-methylpropan-2-yl)oxy]ethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 526.71 g/mol, XLogP of 6.12, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1,1-bis[(2-methylpropan-2-yl)oxy]ethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 70173445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).