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

C12H14O4 — CID 14460126

IUPACethyl 2-(7-oxocyclohepta-1,3,5-trien-1-yl)oxypropanoate
SMILESCCOC(=O)C(C)Oc1cccccc1=O
InChIInChI=1S/C12H14O4/c1-3-15-12(14)9(2)16-11-8-6-4-5-7-10(11)13/h4-9H,3H2,1-2H3
InChIKeyLLVDIKWCBMJMHY-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.38
Rot. Bonds4

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

ethyl 2-(7-oxocyclohepta-1,3,5-trien-1-yl)oxypropanoate (PubChem CID 14460126) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is ethyl 2-(7-oxocyclohepta-1,3,5-trien-1-yl)oxypropanoate.

Molecular Properties

Compound Nameethyl 2-(7-oxocyclohepta-1,3,5-trien-1-yl)oxypropanoate
PubChem CID14460126
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Nameethyl 2-(7-oxocyclohepta-1,3,5-trien-1-yl)oxypropanoate
SMILESCCOC(=O)C(C)Oc1cccccc1=O
InChIInChI=1S/C12H14O4/c1-3-15-12(14)9(2)16-11-8-6-4-5-7-10(11)13/h4-9H,3H2,1-2H3
InChIKeyLLVDIKWCBMJMHY-UHFFFAOYSA-N
XLogP1.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-oxocyclohepta-1,3,5-trien-1-yl)oxypropanoate?
The IUPAC name of ethyl 2-(7-oxocyclohepta-1,3,5-trien-1-yl)oxypropanoate (CID 14460126) is ethyl 2-(7-oxocyclohepta-1,3,5-trien-1-yl)oxypropanoate.
What is the SMILES notation for ethyl 2-(7-oxocyclohepta-1,3,5-trien-1-yl)oxypropanoate?
The canonical SMILES for ethyl 2-(7-oxocyclohepta-1,3,5-trien-1-yl)oxypropanoate is CCOC(=O)C(C)Oc1cccccc1=O.
What is the InChIKey of ethyl 2-(7-oxocyclohepta-1,3,5-trien-1-yl)oxypropanoate?
The InChIKey is LLVDIKWCBMJMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-3-15-12(14)9(2)16-11-8-6-4-5-7-10(11)13/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 2-(7-oxocyclohepta-1,3,5-trien-1-yl)oxypropanoate?
ethyl 2-(7-oxocyclohepta-1,3,5-trien-1-yl)oxypropanoate has a molecular weight of 222.24 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-oxocyclohepta-1,3,5-trien-1-yl)oxypropanoate is sourced from PubChem (CID 14460126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).