bis(2-methylpropyl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate

C17H26O4 — CID 70926071

IUPACbis(2-methylpropyl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
SMILESCC(C)COC(=O)C1=C(C(=O)OCC(C)C)C2CCC1C2
InChIInChI=1S/C17H26O4/c1-10(2)8-20-16(18)14-12-5-6-13(7-12)15(14)17(19)21-9-11(3)4/h10-13H,5-9H2,1-4H3
InChIKeyKOOVSBPOMGAWDE-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.11
Rot. Bonds6

About bis(2-methylpropyl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate

bis(2-methylpropyl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate (PubChem CID 70926071) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is bis(2-methylpropyl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylpropyl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
PubChem CID70926071
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Namebis(2-methylpropyl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
SMILESCC(C)COC(=O)C1=C(C(=O)OCC(C)C)C2CCC1C2
InChIInChI=1S/C17H26O4/c1-10(2)8-20-16(18)14-12-5-6-13(7-12)15(14)17(19)21-9-11(3)4/h10-13H,5-9H2,1-4H3
InChIKeyKOOVSBPOMGAWDE-UHFFFAOYSA-N
XLogP3.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The IUPAC name of bis(2-methylpropyl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate (CID 70926071) is bis(2-methylpropyl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate.
What is the SMILES notation for bis(2-methylpropyl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The canonical SMILES for bis(2-methylpropyl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate is CC(C)COC(=O)C1=C(C(=O)OCC(C)C)C2CCC1C2.
What is the InChIKey of bis(2-methylpropyl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The InChIKey is KOOVSBPOMGAWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-10(2)8-20-16(18)14-12-5-6-13(7-12)15(14)17(19)21-9-11(3)4/h10-13H,5-9H2,1-4H3.
What are the key properties of bis(2-methylpropyl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
bis(2-methylpropyl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate has a molecular weight of 294.39 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate is sourced from PubChem (CID 70926071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).