bis(3-methylbutyl) bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate

C20H32O4 — CID 13247517

IUPACbis(3-methylbutyl) bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
SMILESCC(C)CCOC(=O)C1C2C=CC(CC2)C1C(=O)OCCC(C)C
InChIInChI=1S/C20H32O4/c1-13(2)9-11-23-19(21)17-15-5-7-16(8-6-15)18(17)20(22)24-12-10-14(3)4/h5,7,13-18H,6,8-12H2,1-4H3
InChIKeyHHAVQQQXVWFRSS-UHFFFAOYSA-N
MW336.47 g/mol
LogP3.99
Rot. Bonds8

About bis(3-methylbutyl) bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate

bis(3-methylbutyl) bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate (PubChem CID 13247517) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is bis(3-methylbutyl) bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namebis(3-methylbutyl) bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
PubChem CID13247517
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Namebis(3-methylbutyl) bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
SMILESCC(C)CCOC(=O)C1C2C=CC(CC2)C1C(=O)OCCC(C)C
InChIInChI=1S/C20H32O4/c1-13(2)9-11-23-19(21)17-15-5-7-16(8-6-15)18(17)20(22)24-12-10-14(3)4/h5,7,13-18H,6,8-12H2,1-4H3
InChIKeyHHAVQQQXVWFRSS-UHFFFAOYSA-N
XLogP3.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(3-methylbutyl) bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
The IUPAC name of bis(3-methylbutyl) bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate (CID 13247517) is bis(3-methylbutyl) bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate.
What is the SMILES notation for bis(3-methylbutyl) bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
The canonical SMILES for bis(3-methylbutyl) bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate is CC(C)CCOC(=O)C1C2C=CC(CC2)C1C(=O)OCCC(C)C.
What is the InChIKey of bis(3-methylbutyl) bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
The InChIKey is HHAVQQQXVWFRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-13(2)9-11-23-19(21)17-15-5-7-16(8-6-15)18(17)20(22)24-12-10-14(3)4/h5,7,13-18H,6,8-12H2,1-4H3.
What are the key properties of bis(3-methylbutyl) bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
bis(3-methylbutyl) bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate has a molecular weight of 336.47 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylbutyl) bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 13247517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).