bis(2-methylpropyl) 5,6-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C19H30O4 — CID 70925917

IUPACbis(2-methylpropyl) 5,6-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCC1=C(C)C2CC1C(C(=O)OCC(C)C)C2C(=O)OCC(C)C
InChIInChI=1S/C19H30O4/c1-10(2)8-22-18(20)16-14-7-15(13(6)12(14)5)17(16)19(21)23-9-11(3)4/h10-11,14-17H,7-9H2,1-6H3
InChIKeyWDLGCMWFNFDMCF-UHFFFAOYSA-N
MW322.44 g/mol
LogP3.60
Rot. Bonds6

About bis(2-methylpropyl) 5,6-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

bis(2-methylpropyl) 5,6-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 70925917) has the molecular formula C19H30O4 and a molecular weight of 322.44 g/mol. Its IUPAC name is bis(2-methylpropyl) 5,6-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylpropyl) 5,6-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID70925917
Molecular FormulaC19H30O4
Molecular Weight322.44 g/mol
Exact Mass322.21
IUPAC Namebis(2-methylpropyl) 5,6-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCC1=C(C)C2CC1C(C(=O)OCC(C)C)C2C(=O)OCC(C)C
InChIInChI=1S/C19H30O4/c1-10(2)8-22-18(20)16-14-7-15(13(6)12(14)5)17(16)19(21)23-9-11(3)4/h10-11,14-17H,7-9H2,1-6H3
InChIKeyWDLGCMWFNFDMCF-UHFFFAOYSA-N
XLogP3.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis(2-methylpropyl) 5,6-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 5,6-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of bis(2-methylpropyl) 5,6-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 70925917) is bis(2-methylpropyl) 5,6-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for bis(2-methylpropyl) 5,6-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for bis(2-methylpropyl) 5,6-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is CC1=C(C)C2CC1C(C(=O)OCC(C)C)C2C(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) 5,6-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is WDLGCMWFNFDMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4/c1-10(2)8-22-18(20)16-14-7-15(13(6)12(14)5)17(16)19(21)23-9-11(3)4/h10-11,14-17H,7-9H2,1-6H3.
What are the key properties of bis(2-methylpropyl) 5,6-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
bis(2-methylpropyl) 5,6-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 322.44 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 5,6-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 70925917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).