ethyl 2-(7-oxocyclohepta-1,3,5-trien-1-yl)acetate

C11H12O3 — CID 13182764

IUPACethyl 2-(7-oxocyclohepta-1,3,5-trien-1-yl)acetate
SMILESCCOC(=O)Cc1cccccc1=O
InChIInChI=1S/C11H12O3/c1-2-14-11(13)8-9-6-4-3-5-7-10(9)12/h3-7H,2,8H2,1H3
InChIKeyXZNWCCHSHKOBHC-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.15
Rot. Bonds3

About ethyl 2-(7-oxocyclohepta-1,3,5-trien-1-yl)acetate

ethyl 2-(7-oxocyclohepta-1,3,5-trien-1-yl)acetate (PubChem CID 13182764) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is ethyl 2-(7-oxocyclohepta-1,3,5-trien-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(7-oxocyclohepta-1,3,5-trien-1-yl)acetate
PubChem CID13182764
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Nameethyl 2-(7-oxocyclohepta-1,3,5-trien-1-yl)acetate
SMILESCCOC(=O)Cc1cccccc1=O
InChIInChI=1S/C11H12O3/c1-2-14-11(13)8-9-6-4-3-5-7-10(9)12/h3-7H,2,8H2,1H3
InChIKeyXZNWCCHSHKOBHC-UHFFFAOYSA-N
XLogP1.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-oxocyclohepta-1,3,5-trien-1-yl)acetate?
The IUPAC name of ethyl 2-(7-oxocyclohepta-1,3,5-trien-1-yl)acetate (CID 13182764) is ethyl 2-(7-oxocyclohepta-1,3,5-trien-1-yl)acetate.
What is the SMILES notation for ethyl 2-(7-oxocyclohepta-1,3,5-trien-1-yl)acetate?
The canonical SMILES for ethyl 2-(7-oxocyclohepta-1,3,5-trien-1-yl)acetate is CCOC(=O)Cc1cccccc1=O.
What is the InChIKey of ethyl 2-(7-oxocyclohepta-1,3,5-trien-1-yl)acetate?
The InChIKey is XZNWCCHSHKOBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-2-14-11(13)8-9-6-4-3-5-7-10(9)12/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 2-(7-oxocyclohepta-1,3,5-trien-1-yl)acetate?
ethyl 2-(7-oxocyclohepta-1,3,5-trien-1-yl)acetate has a molecular weight of 192.21 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-oxocyclohepta-1,3,5-trien-1-yl)acetate is sourced from PubChem (CID 13182764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).