methyl 7-oxo-1,2,3,4,5,6,8,9-octahydrobenzo[7]annulene-3-carboxylate

C13H18O3 — CID 73330309

IUPACmethyl 7-oxo-1,2,3,4,5,6,8,9-octahydrobenzo[7]annulene-3-carboxylate
SMILESCOC(=O)C1CCC2=C(CCC(=O)CC2)C1
InChIInChI=1S/C13H18O3/c1-16-13(15)11-3-2-9-4-6-12(14)7-5-10(9)8-11/h11H,2-8H2,1H3
InChIKeyWMZBXVMXDSNXDN-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.40
Rot. Bonds1

About methyl 7-oxo-1,2,3,4,5,6,8,9-octahydrobenzo[7]annulene-3-carboxylate

methyl 7-oxo-1,2,3,4,5,6,8,9-octahydrobenzo[7]annulene-3-carboxylate (PubChem CID 73330309) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl 7-oxo-1,2,3,4,5,6,8,9-octahydrobenzo[7]annulene-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-oxo-1,2,3,4,5,6,8,9-octahydrobenzo[7]annulene-3-carboxylate
PubChem CID73330309
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl 7-oxo-1,2,3,4,5,6,8,9-octahydrobenzo[7]annulene-3-carboxylate
SMILESCOC(=O)C1CCC2=C(CCC(=O)CC2)C1
InChIInChI=1S/C13H18O3/c1-16-13(15)11-3-2-9-4-6-12(14)7-5-10(9)8-11/h11H,2-8H2,1H3
InChIKeyWMZBXVMXDSNXDN-UHFFFAOYSA-N
XLogP2.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-oxo-1,2,3,4,5,6,8,9-octahydrobenzo[7]annulene-3-carboxylate?
The IUPAC name of methyl 7-oxo-1,2,3,4,5,6,8,9-octahydrobenzo[7]annulene-3-carboxylate (CID 73330309) is methyl 7-oxo-1,2,3,4,5,6,8,9-octahydrobenzo[7]annulene-3-carboxylate.
What is the SMILES notation for methyl 7-oxo-1,2,3,4,5,6,8,9-octahydrobenzo[7]annulene-3-carboxylate?
The canonical SMILES for methyl 7-oxo-1,2,3,4,5,6,8,9-octahydrobenzo[7]annulene-3-carboxylate is COC(=O)C1CCC2=C(CCC(=O)CC2)C1.
What is the InChIKey of methyl 7-oxo-1,2,3,4,5,6,8,9-octahydrobenzo[7]annulene-3-carboxylate?
The InChIKey is WMZBXVMXDSNXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-16-13(15)11-3-2-9-4-6-12(14)7-5-10(9)8-11/h11H,2-8H2,1H3.
What are the key properties of methyl 7-oxo-1,2,3,4,5,6,8,9-octahydrobenzo[7]annulene-3-carboxylate?
methyl 7-oxo-1,2,3,4,5,6,8,9-octahydrobenzo[7]annulene-3-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-oxo-1,2,3,4,5,6,8,9-octahydrobenzo[7]annulene-3-carboxylate is sourced from PubChem (CID 73330309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).