diethyl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate

C14H22O4 — CID 14563503

IUPACdiethyl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCOC(=O)C1C2CC(C)C(C2)C1C(=O)OCC
InChIInChI=1S/C14H22O4/c1-4-17-13(15)11-9-6-8(3)10(7-9)12(11)14(16)18-5-2/h8-12H,4-7H2,1-3H3
InChIKeyVMVCHQZQEHMTDO-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.02
Rot. Bonds4

About diethyl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate

diethyl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 14563503) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is diethyl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID14563503
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namediethyl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCOC(=O)C1C2CC(C)C(C2)C1C(=O)OCC
InChIInChI=1S/C14H22O4/c1-4-17-13(15)11-9-6-8(3)10(7-9)12(11)14(16)18-5-2/h8-12H,4-7H2,1-3H3
InChIKeyVMVCHQZQEHMTDO-UHFFFAOYSA-N
XLogP2.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of diethyl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of diethyl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 14563503) is diethyl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for diethyl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for diethyl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate is CCOC(=O)C1C2CC(C)C(C2)C1C(=O)OCC.
What is the InChIKey of diethyl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is VMVCHQZQEHMTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-4-17-13(15)11-9-6-8(3)10(7-9)12(11)14(16)18-5-2/h8-12H,4-7H2,1-3H3.
What are the key properties of diethyl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
diethyl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 14563503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).