(1-ethylcyclopent-2-en-1-yl) 5,6-dimethyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-carboxylate

C23H34O2 — CID 54060243

IUPAC(1-ethylcyclopent-2-en-1-yl) 5,6-dimethyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-carboxylate
SMILESCCC1(OC(=O)C2CC3CC2CC32CC3CC2C(C)C3C)C=CCC1
InChIInChI=1S/C23H34O2/c1-4-22(7-5-6-8-22)25-21(24)19-11-18-9-17(19)13-23(18)12-16-10-20(23)15(3)14(16)2/h5,7,14-20H,4,6,8-13H2,1-3H3
InChIKeyLZELPIVTFLXPAY-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.37
Rot. Bonds3

About (1-ethylcyclopent-2-en-1-yl) 5,6-dimethyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-carboxylate

(1-ethylcyclopent-2-en-1-yl) 5,6-dimethyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-carboxylate (PubChem CID 54060243) has the molecular formula C23H34O2 and a molecular weight of 342.52 g/mol. Its IUPAC name is (1-ethylcyclopent-2-en-1-yl) 5,6-dimethyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-carboxylate.

Molecular Properties

Compound Name(1-ethylcyclopent-2-en-1-yl) 5,6-dimethyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-carboxylate
PubChem CID54060243
Molecular FormulaC23H34O2
Molecular Weight342.52 g/mol
Exact Mass342.26
IUPAC Name(1-ethylcyclopent-2-en-1-yl) 5,6-dimethyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-carboxylate
SMILESCCC1(OC(=O)C2CC3CC2CC32CC3CC2C(C)C3C)C=CCC1
InChIInChI=1S/C23H34O2/c1-4-22(7-5-6-8-22)25-21(24)19-11-18-9-17(19)13-23(18)12-16-10-20(23)15(3)14(16)2/h5,7,14-20H,4,6,8-13H2,1-3H3
InChIKeyLZELPIVTFLXPAY-UHFFFAOYSA-N
XLogP5.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1-ethylcyclopent-2-en-1-yl) 5,6-dimethyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-carboxylate?
The IUPAC name of (1-ethylcyclopent-2-en-1-yl) 5,6-dimethyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-carboxylate (CID 54060243) is (1-ethylcyclopent-2-en-1-yl) 5,6-dimethyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-carboxylate.
What is the SMILES notation for (1-ethylcyclopent-2-en-1-yl) 5,6-dimethyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-carboxylate?
The canonical SMILES for (1-ethylcyclopent-2-en-1-yl) 5,6-dimethyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-carboxylate is CCC1(OC(=O)C2CC3CC2CC32CC3CC2C(C)C3C)C=CCC1.
What is the InChIKey of (1-ethylcyclopent-2-en-1-yl) 5,6-dimethyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-carboxylate?
The InChIKey is LZELPIVTFLXPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O2/c1-4-22(7-5-6-8-22)25-21(24)19-11-18-9-17(19)13-23(18)12-16-10-20(23)15(3)14(16)2/h5,7,14-20H,4,6,8-13H2,1-3H3.
What are the key properties of (1-ethylcyclopent-2-en-1-yl) 5,6-dimethyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-carboxylate?
(1-ethylcyclopent-2-en-1-yl) 5,6-dimethyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-carboxylate has a molecular weight of 342.52 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopent-2-en-1-yl) 5,6-dimethyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-carboxylate is sourced from PubChem (CID 54060243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).