ethyl 6-acetylcyclohepta-1,3,5-triene-1-carboxylate

C12H14O3 — CID 15642722

IUPACethyl 6-acetylcyclohepta-1,3,5-triene-1-carboxylate
SMILESCCOC(=O)C1=CC=CC=C(C(C)=O)C1
InChIInChI=1S/C12H14O3/c1-3-15-12(14)11-7-5-4-6-10(8-11)9(2)13/h4-7H,3,8H2,1-2H3
InChIKeyOOBRWPBTOHVMFD-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.95
Rot. Bonds3

About ethyl 6-acetylcyclohepta-1,3,5-triene-1-carboxylate

ethyl 6-acetylcyclohepta-1,3,5-triene-1-carboxylate (PubChem CID 15642722) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is ethyl 6-acetylcyclohepta-1,3,5-triene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-acetylcyclohepta-1,3,5-triene-1-carboxylate
PubChem CID15642722
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Nameethyl 6-acetylcyclohepta-1,3,5-triene-1-carboxylate
SMILESCCOC(=O)C1=CC=CC=C(C(C)=O)C1
InChIInChI=1S/C12H14O3/c1-3-15-12(14)11-7-5-4-6-10(8-11)9(2)13/h4-7H,3,8H2,1-2H3
InChIKeyOOBRWPBTOHVMFD-UHFFFAOYSA-N
XLogP1.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-acetylcyclohepta-1,3,5-triene-1-carboxylate?
The IUPAC name of ethyl 6-acetylcyclohepta-1,3,5-triene-1-carboxylate (CID 15642722) is ethyl 6-acetylcyclohepta-1,3,5-triene-1-carboxylate.
What is the SMILES notation for ethyl 6-acetylcyclohepta-1,3,5-triene-1-carboxylate?
The canonical SMILES for ethyl 6-acetylcyclohepta-1,3,5-triene-1-carboxylate is CCOC(=O)C1=CC=CC=C(C(C)=O)C1.
What is the InChIKey of ethyl 6-acetylcyclohepta-1,3,5-triene-1-carboxylate?
The InChIKey is OOBRWPBTOHVMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-3-15-12(14)11-7-5-4-6-10(8-11)9(2)13/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 6-acetylcyclohepta-1,3,5-triene-1-carboxylate?
ethyl 6-acetylcyclohepta-1,3,5-triene-1-carboxylate has a molecular weight of 206.24 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-acetylcyclohepta-1,3,5-triene-1-carboxylate is sourced from PubChem (CID 15642722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).