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

C19H30O4 — CID 70925848

IUPACbis(2-methylpropyl) 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
SMILESCC(C)COC(=O)C1=C(C(=O)OCC(C)C)C2CCC1C2(C)C
InChIInChI=1S/C19H30O4/c1-11(2)9-22-17(20)15-13-7-8-14(19(13,5)6)16(15)18(21)23-10-12(3)4/h11-14H,7-10H2,1-6H3
InChIKeyAOENBFCVLSDZGZ-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.75
Rot. Bonds6

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

bis(2-methylpropyl) 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate (PubChem CID 70925848) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is bis(2-methylpropyl) 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylpropyl) 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
PubChem CID70925848
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Namebis(2-methylpropyl) 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
SMILESCC(C)COC(=O)C1=C(C(=O)OCC(C)C)C2CCC1C2(C)C
InChIInChI=1S/C19H30O4/c1-11(2)9-22-17(20)15-13-7-8-14(19(13,5)6)16(15)18(21)23-10-12(3)4/h11-14H,7-10H2,1-6H3
InChIKeyAOENBFCVLSDZGZ-UHFFFAOYSA-N
XLogP3.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The IUPAC name of bis(2-methylpropyl) 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate (CID 70925848) is bis(2-methylpropyl) 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate.
What is the SMILES notation for bis(2-methylpropyl) 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The canonical SMILES for bis(2-methylpropyl) 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate is CC(C)COC(=O)C1=C(C(=O)OCC(C)C)C2CCC1C2(C)C.
What is the InChIKey of bis(2-methylpropyl) 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The InChIKey is AOENBFCVLSDZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4/c1-11(2)9-22-17(20)15-13-7-8-14(19(13,5)6)16(15)18(21)23-10-12(3)4/h11-14H,7-10H2,1-6H3.
What are the key properties of bis(2-methylpropyl) 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
bis(2-methylpropyl) 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate has a molecular weight of 322.45 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate is sourced from PubChem (CID 70925848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).