methyl 5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate

C13H14O3 — CID 70977920

IUPACmethyl 5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCCCC2=O
InChIInChI=1S/C13H14O3/c1-16-13(15)10-6-7-11-9(8-10)4-2-3-5-12(11)14/h6-8H,2-5H2,1H3
InChIKeyAXDYGPIMKPWMQH-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.38
Rot. Bonds1

About methyl 5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate

methyl 5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate (PubChem CID 70977920) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is methyl 5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate
PubChem CID70977920
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Namemethyl 5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCCCC2=O
InChIInChI=1S/C13H14O3/c1-16-13(15)10-6-7-11-9(8-10)4-2-3-5-12(11)14/h6-8H,2-5H2,1H3
InChIKeyAXDYGPIMKPWMQH-UHFFFAOYSA-N
XLogP2.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate?
The IUPAC name of methyl 5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate (CID 70977920) is methyl 5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate.
What is the SMILES notation for methyl 5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate?
The canonical SMILES for methyl 5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate is COC(=O)c1ccc2c(c1)CCCCC2=O.
What is the InChIKey of methyl 5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate?
The InChIKey is AXDYGPIMKPWMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-16-13(15)10-6-7-11-9(8-10)4-2-3-5-12(11)14/h6-8H,2-5H2,1H3.
What are the key properties of methyl 5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate?
methyl 5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate has a molecular weight of 218.25 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate is sourced from PubChem (CID 70977920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).