dimethyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate

C13H18O4 — CID 70926063

IUPACdimethyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2CCC1C2(C)C
InChIInChI=1S/C13H18O4/c1-13(2)7-5-6-8(13)10(12(15)17-4)9(7)11(14)16-3/h7-8H,5-6H2,1-4H3
InChIKeyULGQOJLAGKZWBC-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.70
Rot. Bonds2

About dimethyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate

dimethyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate (PubChem CID 70926063) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is dimethyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
PubChem CID70926063
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namedimethyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2CCC1C2(C)C
InChIInChI=1S/C13H18O4/c1-13(2)7-5-6-8(13)10(12(15)17-4)9(7)11(14)16-3/h7-8H,5-6H2,1-4H3
InChIKeyULGQOJLAGKZWBC-UHFFFAOYSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate (CID 70926063) is dimethyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2CCC1C2(C)C.
What is the InChIKey of dimethyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The InChIKey is ULGQOJLAGKZWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-13(2)7-5-6-8(13)10(12(15)17-4)9(7)11(14)16-3/h7-8H,5-6H2,1-4H3.
What are the key properties of dimethyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
dimethyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate has a molecular weight of 238.28 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate is sourced from PubChem (CID 70926063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).