bis(2-methylpropyl) 1,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate

C20H32O4 — CID 141179960

IUPACbis(2-methylpropyl) 1,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
SMILESCC(C)COC(=O)C1=C(C(=O)OCC(C)C)C2(C)CCC1C2(C)C
InChIInChI=1S/C20H32O4/c1-12(2)10-23-17(21)15-14-8-9-20(7,19(14,5)6)16(15)18(22)24-11-13(3)4/h12-14H,8-11H2,1-7H3
InChIKeyUZTSIAOQFPYABC-UHFFFAOYSA-N
MW336.47 g/mol
LogP4.14
Rot. Bonds6

About bis(2-methylpropyl) 1,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate

bis(2-methylpropyl) 1,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate (PubChem CID 141179960) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is bis(2-methylpropyl) 1,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylpropyl) 1,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
PubChem CID141179960
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Namebis(2-methylpropyl) 1,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
SMILESCC(C)COC(=O)C1=C(C(=O)OCC(C)C)C2(C)CCC1C2(C)C
InChIInChI=1S/C20H32O4/c1-12(2)10-23-17(21)15-14-8-9-20(7,19(14,5)6)16(15)18(22)24-11-13(3)4/h12-14H,8-11H2,1-7H3
InChIKeyUZTSIAOQFPYABC-UHFFFAOYSA-N
XLogP4.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 1,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The IUPAC name of bis(2-methylpropyl) 1,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate (CID 141179960) is bis(2-methylpropyl) 1,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate.
What is the SMILES notation for bis(2-methylpropyl) 1,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The canonical SMILES for bis(2-methylpropyl) 1,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate is CC(C)COC(=O)C1=C(C(=O)OCC(C)C)C2(C)CCC1C2(C)C.
What is the InChIKey of bis(2-methylpropyl) 1,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The InChIKey is UZTSIAOQFPYABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-12(2)10-23-17(21)15-14-8-9-20(7,19(14,5)6)16(15)18(22)24-11-13(3)4/h12-14H,8-11H2,1-7H3.
What are the key properties of bis(2-methylpropyl) 1,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
bis(2-methylpropyl) 1,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate has a molecular weight of 336.47 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 1,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate is sourced from PubChem (CID 141179960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).