dimethyl pentacyclo[6.5.5.02,7.09,13.014,18]octadec-2(7)-ene-4,4-dicarboxylate

C22H30O4 — CID 100960278

IUPACdimethyl pentacyclo[6.5.5.02,7.09,13.014,18]octadec-2(7)-ene-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCC2=C(C1)C1C3CCCC3C2C2CCCC21
InChIInChI=1S/C22H30O4/c1-25-20(23)22(21(24)26-2)10-9-16-17(11-22)19-14-7-3-5-12(14)18(16)13-6-4-8-15(13)19/h12-15,18-19H,3-11H2,1-2H3
InChIKeyXINBYRSKRFJGHW-UHFFFAOYSA-N
MW358.48 g/mol
LogP3.89
Rot. Bonds2

About dimethyl pentacyclo[6.5.5.02,7.09,13.014,18]octadec-2(7)-ene-4,4-dicarboxylate

dimethyl pentacyclo[6.5.5.02,7.09,13.014,18]octadec-2(7)-ene-4,4-dicarboxylate (PubChem CID 100960278) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is dimethyl pentacyclo[6.5.5.02,7.09,13.014,18]octadec-2(7)-ene-4,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl pentacyclo[6.5.5.02,7.09,13.014,18]octadec-2(7)-ene-4,4-dicarboxylate
PubChem CID100960278
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Namedimethyl pentacyclo[6.5.5.02,7.09,13.014,18]octadec-2(7)-ene-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCC2=C(C1)C1C3CCCC3C2C2CCCC21
InChIInChI=1S/C22H30O4/c1-25-20(23)22(21(24)26-2)10-9-16-17(11-22)19-14-7-3-5-12(14)18(16)13-6-4-8-15(13)19/h12-15,18-19H,3-11H2,1-2H3
InChIKeyXINBYRSKRFJGHW-UHFFFAOYSA-N
XLogP3.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl pentacyclo[6.5.5.02,7.09,13.014,18]octadec-2(7)-ene-4,4-dicarboxylate?
The IUPAC name of dimethyl pentacyclo[6.5.5.02,7.09,13.014,18]octadec-2(7)-ene-4,4-dicarboxylate (CID 100960278) is dimethyl pentacyclo[6.5.5.02,7.09,13.014,18]octadec-2(7)-ene-4,4-dicarboxylate.
What is the SMILES notation for dimethyl pentacyclo[6.5.5.02,7.09,13.014,18]octadec-2(7)-ene-4,4-dicarboxylate?
The canonical SMILES for dimethyl pentacyclo[6.5.5.02,7.09,13.014,18]octadec-2(7)-ene-4,4-dicarboxylate is COC(=O)C1(C(=O)OC)CCC2=C(C1)C1C3CCCC3C2C2CCCC21.
What is the InChIKey of dimethyl pentacyclo[6.5.5.02,7.09,13.014,18]octadec-2(7)-ene-4,4-dicarboxylate?
The InChIKey is XINBYRSKRFJGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4/c1-25-20(23)22(21(24)26-2)10-9-16-17(11-22)19-14-7-3-5-12(14)18(16)13-6-4-8-15(13)19/h12-15,18-19H,3-11H2,1-2H3.
What are the key properties of dimethyl pentacyclo[6.5.5.02,7.09,13.014,18]octadec-2(7)-ene-4,4-dicarboxylate?
dimethyl pentacyclo[6.5.5.02,7.09,13.014,18]octadec-2(7)-ene-4,4-dicarboxylate has a molecular weight of 358.48 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl pentacyclo[6.5.5.02,7.09,13.014,18]octadec-2(7)-ene-4,4-dicarboxylate is sourced from PubChem (CID 100960278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).