ethyl (5E)-5-methyl-7-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylate

C16H18O3 — CID 25032997

IUPACethyl (5E)-5-methyl-7-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylate
SMILESCCOC(=O)/C1=C(\C)c2ccccc2CCCC1=O
InChIInChI=1S/C16H18O3/c1-3-19-16(18)15-11(2)13-9-5-4-7-12(13)8-6-10-14(15)17/h4-5,7,9H,3,6,8,10H2,1-2H3/b15-11+
InChIKeyQBHTUIVSZCIRIW-RVDMUPIBSA-N
MW258.32 g/mol
LogP2.93
Rot. Bonds2

About ethyl (5E)-5-methyl-7-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylate

ethyl (5E)-5-methyl-7-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylate (PubChem CID 25032997) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is ethyl (5E)-5-methyl-7-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylate.

Molecular Properties

Compound Nameethyl (5E)-5-methyl-7-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylate
PubChem CID25032997
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Nameethyl (5E)-5-methyl-7-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylate
SMILESCCOC(=O)/C1=C(\C)c2ccccc2CCCC1=O
InChIInChI=1S/C16H18O3/c1-3-19-16(18)15-11(2)13-9-5-4-7-12(13)8-6-10-14(15)17/h4-5,7,9H,3,6,8,10H2,1-2H3/b15-11+
InChIKeyQBHTUIVSZCIRIW-RVDMUPIBSA-N
XLogP2.93
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 ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (5E)-5-methyl-7-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylate?
The IUPAC name of ethyl (5E)-5-methyl-7-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylate (CID 25032997) is ethyl (5E)-5-methyl-7-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylate.
What is the SMILES notation for ethyl (5E)-5-methyl-7-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylate?
The canonical SMILES for ethyl (5E)-5-methyl-7-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylate is CCOC(=O)/C1=C(\C)c2ccccc2CCCC1=O.
What is the InChIKey of ethyl (5E)-5-methyl-7-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylate?
The InChIKey is QBHTUIVSZCIRIW-RVDMUPIBSA-N. The full InChI is InChI=1S/C16H18O3/c1-3-19-16(18)15-11(2)13-9-5-4-7-12(13)8-6-10-14(15)17/h4-5,7,9H,3,6,8,10H2,1-2H3/b15-11+.
What are the key properties of ethyl (5E)-5-methyl-7-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylate?
ethyl (5E)-5-methyl-7-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylate has a molecular weight of 258.32 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5E)-5-methyl-7-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylate is sourced from PubChem (CID 25032997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).