dimethyl 1,4,5,6-tetramethylbicyclo[2.2.0]hexa-2,5-diene-2,3-dicarboxylate

C14H18O4 — CID 2755599

IUPACdimethyl 1,4,5,6-tetramethylbicyclo[2.2.0]hexa-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C)C(C)=C(C)C12C
InChIInChI=1S/C14H18O4/c1-7-8(2)14(4)10(12(16)18-6)9(11(15)17-5)13(7,14)3/h1-6H3
InChIKeyMEVIQZIOSIRMMG-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.01
Rot. Bonds2

About dimethyl 1,4,5,6-tetramethylbicyclo[2.2.0]hexa-2,5-diene-2,3-dicarboxylate

dimethyl 1,4,5,6-tetramethylbicyclo[2.2.0]hexa-2,5-diene-2,3-dicarboxylate (PubChem CID 2755599) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is dimethyl 1,4,5,6-tetramethylbicyclo[2.2.0]hexa-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,4,5,6-tetramethylbicyclo[2.2.0]hexa-2,5-diene-2,3-dicarboxylate
PubChem CID2755599
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namedimethyl 1,4,5,6-tetramethylbicyclo[2.2.0]hexa-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C)C(C)=C(C)C12C
InChIInChI=1S/C14H18O4/c1-7-8(2)14(4)10(12(16)18-6)9(11(15)17-5)13(7,14)3/h1-6H3
InChIKeyMEVIQZIOSIRMMG-UHFFFAOYSA-N
XLogP2.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.01
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 dimethyl 1,4,5,6-tetramethylbicyclo[2.2.0]hexa-2,5-diene-2,3-dicarboxylate?
The IUPAC name of dimethyl 1,4,5,6-tetramethylbicyclo[2.2.0]hexa-2,5-diene-2,3-dicarboxylate (CID 2755599) is dimethyl 1,4,5,6-tetramethylbicyclo[2.2.0]hexa-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1,4,5,6-tetramethylbicyclo[2.2.0]hexa-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1,4,5,6-tetramethylbicyclo[2.2.0]hexa-2,5-diene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(C)C(C)=C(C)C12C.
What is the InChIKey of dimethyl 1,4,5,6-tetramethylbicyclo[2.2.0]hexa-2,5-diene-2,3-dicarboxylate?
The InChIKey is MEVIQZIOSIRMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-7-8(2)14(4)10(12(16)18-6)9(11(15)17-5)13(7,14)3/h1-6H3.
What are the key properties of dimethyl 1,4,5,6-tetramethylbicyclo[2.2.0]hexa-2,5-diene-2,3-dicarboxylate?
dimethyl 1,4,5,6-tetramethylbicyclo[2.2.0]hexa-2,5-diene-2,3-dicarboxylate has a molecular weight of 250.29 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,4,5,6-tetramethylbicyclo[2.2.0]hexa-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 2755599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).