ethyl (10E)-8-oxo-5,6,7,9-tetrahydrobenzo[9]annulene-6-carboxylate

C16H18O3 — CID 139499927

IUPACethyl (10E)-8-oxo-5,6,7,9-tetrahydrobenzo[9]annulene-6-carboxylate
SMILESCCOC(=O)C1CC(=O)C/C=C/c2ccccc2C1
InChIInChI=1S/C16H18O3/c1-2-19-16(18)14-10-13-7-4-3-6-12(13)8-5-9-15(17)11-14/h3-8,14H,2,9-11H2,1H3/b8-5+
InChIKeyFZUIFNAXOJZBAY-VMPITWQZSA-N
MW258.32 g/mol
LogP2.78
Rot. Bonds2

About ethyl (10E)-8-oxo-5,6,7,9-tetrahydrobenzo[9]annulene-6-carboxylate

ethyl (10E)-8-oxo-5,6,7,9-tetrahydrobenzo[9]annulene-6-carboxylate (PubChem CID 139499927) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is ethyl (10E)-8-oxo-5,6,7,9-tetrahydrobenzo[9]annulene-6-carboxylate.

Molecular Properties

Compound Nameethyl (10E)-8-oxo-5,6,7,9-tetrahydrobenzo[9]annulene-6-carboxylate
PubChem CID139499927
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Nameethyl (10E)-8-oxo-5,6,7,9-tetrahydrobenzo[9]annulene-6-carboxylate
SMILESCCOC(=O)C1CC(=O)C/C=C/c2ccccc2C1
InChIInChI=1S/C16H18O3/c1-2-19-16(18)14-10-13-7-4-3-6-12(13)8-5-9-15(17)11-14/h3-8,14H,2,9-11H2,1H3/b8-5+
InChIKeyFZUIFNAXOJZBAY-VMPITWQZSA-N
XLogP2.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (10E)-8-oxo-5,6,7,9-tetrahydrobenzo[9]annulene-6-carboxylate?
The IUPAC name of ethyl (10E)-8-oxo-5,6,7,9-tetrahydrobenzo[9]annulene-6-carboxylate (CID 139499927) is ethyl (10E)-8-oxo-5,6,7,9-tetrahydrobenzo[9]annulene-6-carboxylate.
What is the SMILES notation for ethyl (10E)-8-oxo-5,6,7,9-tetrahydrobenzo[9]annulene-6-carboxylate?
The canonical SMILES for ethyl (10E)-8-oxo-5,6,7,9-tetrahydrobenzo[9]annulene-6-carboxylate is CCOC(=O)C1CC(=O)C/C=C/c2ccccc2C1.
What is the InChIKey of ethyl (10E)-8-oxo-5,6,7,9-tetrahydrobenzo[9]annulene-6-carboxylate?
The InChIKey is FZUIFNAXOJZBAY-VMPITWQZSA-N. The full InChI is InChI=1S/C16H18O3/c1-2-19-16(18)14-10-13-7-4-3-6-12(13)8-5-9-15(17)11-14/h3-8,14H,2,9-11H2,1H3/b8-5+.
What are the key properties of ethyl (10E)-8-oxo-5,6,7,9-tetrahydrobenzo[9]annulene-6-carboxylate?
ethyl (10E)-8-oxo-5,6,7,9-tetrahydrobenzo[9]annulene-6-carboxylate has a molecular weight of 258.32 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (10E)-8-oxo-5,6,7,9-tetrahydrobenzo[9]annulene-6-carboxylate is sourced from PubChem (CID 139499927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).