ethyl 2-ethoxy-4-methylcyclopenta-1,3-diene-1-carboxylate

C11H16O3 — CID 15749215

IUPACethyl 2-ethoxy-4-methylcyclopenta-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=C(OCC)C=C(C)C1
InChIInChI=1S/C11H16O3/c1-4-13-10-7-8(3)6-9(10)11(12)14-5-2/h7H,4-6H2,1-3H3
InChIKeyPEUBHOLTAFOUFV-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.19
Rot. Bonds4

About ethyl 2-ethoxy-4-methylcyclopenta-1,3-diene-1-carboxylate

ethyl 2-ethoxy-4-methylcyclopenta-1,3-diene-1-carboxylate (PubChem CID 15749215) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is ethyl 2-ethoxy-4-methylcyclopenta-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethoxy-4-methylcyclopenta-1,3-diene-1-carboxylate
PubChem CID15749215
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Nameethyl 2-ethoxy-4-methylcyclopenta-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=C(OCC)C=C(C)C1
InChIInChI=1S/C11H16O3/c1-4-13-10-7-8(3)6-9(10)11(12)14-5-2/h7H,4-6H2,1-3H3
InChIKeyPEUBHOLTAFOUFV-UHFFFAOYSA-N
XLogP2.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxy-4-methylcyclopenta-1,3-diene-1-carboxylate?
The IUPAC name of ethyl 2-ethoxy-4-methylcyclopenta-1,3-diene-1-carboxylate (CID 15749215) is ethyl 2-ethoxy-4-methylcyclopenta-1,3-diene-1-carboxylate.
What is the SMILES notation for ethyl 2-ethoxy-4-methylcyclopenta-1,3-diene-1-carboxylate?
The canonical SMILES for ethyl 2-ethoxy-4-methylcyclopenta-1,3-diene-1-carboxylate is CCOC(=O)C1=C(OCC)C=C(C)C1.
What is the InChIKey of ethyl 2-ethoxy-4-methylcyclopenta-1,3-diene-1-carboxylate?
The InChIKey is PEUBHOLTAFOUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-4-13-10-7-8(3)6-9(10)11(12)14-5-2/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 2-ethoxy-4-methylcyclopenta-1,3-diene-1-carboxylate?
ethyl 2-ethoxy-4-methylcyclopenta-1,3-diene-1-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxy-4-methylcyclopenta-1,3-diene-1-carboxylate is sourced from PubChem (CID 15749215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).