ethyl 4-cyclopenta-1,3-dien-1-yl-4-oxobutanoate

C11H14O3 — CID 12645302

IUPACethyl 4-cyclopenta-1,3-dien-1-yl-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)C1=CC=CC1
InChIInChI=1S/C11H14O3/c1-2-14-11(13)8-7-10(12)9-5-3-4-6-9/h3-5H,2,6-8H2,1H3
InChIKeyDFHSXPBUDZWDAA-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.79
Rot. Bonds5

About ethyl 4-cyclopenta-1,3-dien-1-yl-4-oxobutanoate

ethyl 4-cyclopenta-1,3-dien-1-yl-4-oxobutanoate (PubChem CID 12645302) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is ethyl 4-cyclopenta-1,3-dien-1-yl-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-cyclopenta-1,3-dien-1-yl-4-oxobutanoate
PubChem CID12645302
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Nameethyl 4-cyclopenta-1,3-dien-1-yl-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)C1=CC=CC1
InChIInChI=1S/C11H14O3/c1-2-14-11(13)8-7-10(12)9-5-3-4-6-9/h3-5H,2,6-8H2,1H3
InChIKeyDFHSXPBUDZWDAA-UHFFFAOYSA-N
XLogP1.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyclopenta-1,3-dien-1-yl-4-oxobutanoate?
The IUPAC name of ethyl 4-cyclopenta-1,3-dien-1-yl-4-oxobutanoate (CID 12645302) is ethyl 4-cyclopenta-1,3-dien-1-yl-4-oxobutanoate.
What is the SMILES notation for ethyl 4-cyclopenta-1,3-dien-1-yl-4-oxobutanoate?
The canonical SMILES for ethyl 4-cyclopenta-1,3-dien-1-yl-4-oxobutanoate is CCOC(=O)CCC(=O)C1=CC=CC1.
What is the InChIKey of ethyl 4-cyclopenta-1,3-dien-1-yl-4-oxobutanoate?
The InChIKey is DFHSXPBUDZWDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-2-14-11(13)8-7-10(12)9-5-3-4-6-9/h3-5H,2,6-8H2,1H3.
What are the key properties of ethyl 4-cyclopenta-1,3-dien-1-yl-4-oxobutanoate?
ethyl 4-cyclopenta-1,3-dien-1-yl-4-oxobutanoate has a molecular weight of 194.23 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyclopenta-1,3-dien-1-yl-4-oxobutanoate is sourced from PubChem (CID 12645302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).