ethyl 2-cyclohepta-2,4,6-trien-1-yl-3-oxobutanoate

C13H16O3 — CID 134982001

IUPACethyl 2-cyclohepta-2,4,6-trien-1-yl-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)C1C=CC=CC=C1
InChIInChI=1S/C13H16O3/c1-3-16-13(15)12(10(2)14)11-8-6-4-5-7-9-11/h4-9,11-12H,3H2,1-2H3
InChIKeyIPKSKSOVHUTJPO-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.05
Rot. Bonds4

About ethyl 2-cyclohepta-2,4,6-trien-1-yl-3-oxobutanoate

ethyl 2-cyclohepta-2,4,6-trien-1-yl-3-oxobutanoate (PubChem CID 134982001) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is ethyl 2-cyclohepta-2,4,6-trien-1-yl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-cyclohepta-2,4,6-trien-1-yl-3-oxobutanoate
PubChem CID134982001
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Nameethyl 2-cyclohepta-2,4,6-trien-1-yl-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)C1C=CC=CC=C1
InChIInChI=1S/C13H16O3/c1-3-16-13(15)12(10(2)14)11-8-6-4-5-7-9-11/h4-9,11-12H,3H2,1-2H3
InChIKeyIPKSKSOVHUTJPO-UHFFFAOYSA-N
XLogP2.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl 2-cyclohepta-2,4,6-trien-1-yl-3-oxobutanoate?
The IUPAC name of ethyl 2-cyclohepta-2,4,6-trien-1-yl-3-oxobutanoate (CID 134982001) is ethyl 2-cyclohepta-2,4,6-trien-1-yl-3-oxobutanoate.
What is the SMILES notation for ethyl 2-cyclohepta-2,4,6-trien-1-yl-3-oxobutanoate?
The canonical SMILES for ethyl 2-cyclohepta-2,4,6-trien-1-yl-3-oxobutanoate is CCOC(=O)C(C(C)=O)C1C=CC=CC=C1.
What is the InChIKey of ethyl 2-cyclohepta-2,4,6-trien-1-yl-3-oxobutanoate?
The InChIKey is IPKSKSOVHUTJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-3-16-13(15)12(10(2)14)11-8-6-4-5-7-9-11/h4-9,11-12H,3H2,1-2H3.
What are the key properties of ethyl 2-cyclohepta-2,4,6-trien-1-yl-3-oxobutanoate?
ethyl 2-cyclohepta-2,4,6-trien-1-yl-3-oxobutanoate has a molecular weight of 220.27 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclohepta-2,4,6-trien-1-yl-3-oxobutanoate is sourced from PubChem (CID 134982001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).