dimethyl 3-methyl-5,6,7,7a-tetrahydro-4H-2-benzofuran-1,1-dicarboxylate

C13H18O5 — CID 12012296

IUPACdimethyl 3-methyl-5,6,7,7a-tetrahydro-4H-2-benzofuran-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)OC(C)=C2CCCCC21
InChIInChI=1S/C13H18O5/c1-8-9-6-4-5-7-10(9)13(18-8,11(14)16-2)12(15)17-3/h10H,4-7H2,1-3H3
InChIKeyXTEGJCLDTBDTSX-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.57
Rot. Bonds2

About dimethyl 3-methyl-5,6,7,7a-tetrahydro-4H-2-benzofuran-1,1-dicarboxylate

dimethyl 3-methyl-5,6,7,7a-tetrahydro-4H-2-benzofuran-1,1-dicarboxylate (PubChem CID 12012296) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is dimethyl 3-methyl-5,6,7,7a-tetrahydro-4H-2-benzofuran-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methyl-5,6,7,7a-tetrahydro-4H-2-benzofuran-1,1-dicarboxylate
PubChem CID12012296
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namedimethyl 3-methyl-5,6,7,7a-tetrahydro-4H-2-benzofuran-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)OC(C)=C2CCCCC21
InChIInChI=1S/C13H18O5/c1-8-9-6-4-5-7-10(9)13(18-8,11(14)16-2)12(15)17-3/h10H,4-7H2,1-3H3
InChIKeyXTEGJCLDTBDTSX-UHFFFAOYSA-N
XLogP1.57
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methyl-5,6,7,7a-tetrahydro-4H-2-benzofuran-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-methyl-5,6,7,7a-tetrahydro-4H-2-benzofuran-1,1-dicarboxylate (CID 12012296) is dimethyl 3-methyl-5,6,7,7a-tetrahydro-4H-2-benzofuran-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-methyl-5,6,7,7a-tetrahydro-4H-2-benzofuran-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-methyl-5,6,7,7a-tetrahydro-4H-2-benzofuran-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)OC(C)=C2CCCCC21.
What is the InChIKey of dimethyl 3-methyl-5,6,7,7a-tetrahydro-4H-2-benzofuran-1,1-dicarboxylate?
The InChIKey is XTEGJCLDTBDTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-8-9-6-4-5-7-10(9)13(18-8,11(14)16-2)12(15)17-3/h10H,4-7H2,1-3H3.
What are the key properties of dimethyl 3-methyl-5,6,7,7a-tetrahydro-4H-2-benzofuran-1,1-dicarboxylate?
dimethyl 3-methyl-5,6,7,7a-tetrahydro-4H-2-benzofuran-1,1-dicarboxylate has a molecular weight of 254.28 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methyl-5,6,7,7a-tetrahydro-4H-2-benzofuran-1,1-dicarboxylate is sourced from PubChem (CID 12012296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).