Methyl 7-oxocyclohept-3-ene-1-carboxylate

C9H12O3 — CID 365815

IUPACmethyl 7-oxocyclohept-3-ene-1-carboxylate
SMILESCOC(=O)C1CC=CCCC1=O
InChIInChI=1S/C9H12O3/c1-12-9(11)7-5-3-2-4-6-8(7)10/h2-3,7H,4-6H2,1H3
InChIKeySEPYLLHVJDBTNY-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.20
Rot. Bonds2

About Methyl 7-oxocyclohept-3-ene-1-carboxylate

Methyl 7-oxocyclohept-3-ene-1-carboxylate (PubChem CID 365815) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is methyl 7-oxocyclohept-3-ene-1-carboxylate.

Molecular Properties

Compound NameMethyl 7-oxocyclohept-3-ene-1-carboxylate
PubChem CID365815
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namemethyl 7-oxocyclohept-3-ene-1-carboxylate
SMILESCOC(=O)C1CC=CCCC1=O
InChIInChI=1S/C9H12O3/c1-12-9(11)7-5-3-2-4-6-8(7)10/h2-3,7H,4-6H2,1H3
InChIKeySEPYLLHVJDBTNY-UHFFFAOYSA-N
XLogP1.20
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity218

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Methyl 7-oxocyclohept-3-ene-1-carboxylate?
The IUPAC name of Methyl 7-oxocyclohept-3-ene-1-carboxylate (CID 365815) is methyl 7-oxocyclohept-3-ene-1-carboxylate.
What is the SMILES notation for Methyl 7-oxocyclohept-3-ene-1-carboxylate?
The canonical SMILES for Methyl 7-oxocyclohept-3-ene-1-carboxylate is COC(=O)C1CC=CCCC1=O.
What is the InChIKey of Methyl 7-oxocyclohept-3-ene-1-carboxylate?
The InChIKey is SEPYLLHVJDBTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-12-9(11)7-5-3-2-4-6-8(7)10/h2-3,7H,4-6H2,1H3.
What are the key properties of Methyl 7-oxocyclohept-3-ene-1-carboxylate?
Methyl 7-oxocyclohept-3-ene-1-carboxylate has a molecular weight of 168.19 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 7-oxocyclohept-3-ene-1-carboxylate is sourced from PubChem (CID 365815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).