ethyl 3-cyclohepta-1,3,5-trien-1-yl-3-oxopropanoate

C12H14O3 — CID 11805864

IUPACethyl 3-cyclohepta-1,3,5-trien-1-yl-3-oxopropanoate
SMILESCCOC(=O)CC(=O)C1=CC=CC=CC1
InChIInChI=1S/C12H14O3/c1-2-15-12(14)9-11(13)10-7-5-3-4-6-8-10/h3-7H,2,8-9H2,1H3
InChIKeyVZTVLONEUUFNIX-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.95
Rot. Bonds4

About ethyl 3-cyclohepta-1,3,5-trien-1-yl-3-oxopropanoate

ethyl 3-cyclohepta-1,3,5-trien-1-yl-3-oxopropanoate (PubChem CID 11805864) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is ethyl 3-cyclohepta-1,3,5-trien-1-yl-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-cyclohepta-1,3,5-trien-1-yl-3-oxopropanoate
PubChem CID11805864
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Nameethyl 3-cyclohepta-1,3,5-trien-1-yl-3-oxopropanoate
SMILESCCOC(=O)CC(=O)C1=CC=CC=CC1
InChIInChI=1S/C12H14O3/c1-2-15-12(14)9-11(13)10-7-5-3-4-6-8-10/h3-7H,2,8-9H2,1H3
InChIKeyVZTVLONEUUFNIX-UHFFFAOYSA-N
XLogP1.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.95
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 3-cyclohepta-1,3,5-trien-1-yl-3-oxopropanoate?
The IUPAC name of ethyl 3-cyclohepta-1,3,5-trien-1-yl-3-oxopropanoate (CID 11805864) is ethyl 3-cyclohepta-1,3,5-trien-1-yl-3-oxopropanoate.
What is the SMILES notation for ethyl 3-cyclohepta-1,3,5-trien-1-yl-3-oxopropanoate?
The canonical SMILES for ethyl 3-cyclohepta-1,3,5-trien-1-yl-3-oxopropanoate is CCOC(=O)CC(=O)C1=CC=CC=CC1.
What is the InChIKey of ethyl 3-cyclohepta-1,3,5-trien-1-yl-3-oxopropanoate?
The InChIKey is VZTVLONEUUFNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-2-15-12(14)9-11(13)10-7-5-3-4-6-8-10/h3-7H,2,8-9H2,1H3.
What are the key properties of ethyl 3-cyclohepta-1,3,5-trien-1-yl-3-oxopropanoate?
ethyl 3-cyclohepta-1,3,5-trien-1-yl-3-oxopropanoate has a molecular weight of 206.24 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclohepta-1,3,5-trien-1-yl-3-oxopropanoate is sourced from PubChem (CID 11805864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).