methyl 7-(5-oxocyclopenten-1-yl)hept-5-enoate

C13H18O3 — CID 54504603

IUPACmethyl 7-(5-oxocyclopenten-1-yl)hept-5-enoate
SMILESCOC(=O)CCCC=CCC1=CCCC1=O
InChIInChI=1S/C13H18O3/c1-16-13(15)10-5-3-2-4-7-11-8-6-9-12(11)14/h2,4,8H,3,5-7,9-10H2,1H3
InChIKeyYEUQSYYJXXXZCH-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.57
Rot. Bonds6

About methyl 7-(5-oxocyclopenten-1-yl)hept-5-enoate

methyl 7-(5-oxocyclopenten-1-yl)hept-5-enoate (PubChem CID 54504603) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl 7-(5-oxocyclopenten-1-yl)hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-(5-oxocyclopenten-1-yl)hept-5-enoate
PubChem CID54504603
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl 7-(5-oxocyclopenten-1-yl)hept-5-enoate
SMILESCOC(=O)CCCC=CCC1=CCCC1=O
InChIInChI=1S/C13H18O3/c1-16-13(15)10-5-3-2-4-7-11-8-6-9-12(11)14/h2,4,8H,3,5-7,9-10H2,1H3
InChIKeyYEUQSYYJXXXZCH-UHFFFAOYSA-N
XLogP2.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(5-oxocyclopenten-1-yl)hept-5-enoate?
The IUPAC name of methyl 7-(5-oxocyclopenten-1-yl)hept-5-enoate (CID 54504603) is methyl 7-(5-oxocyclopenten-1-yl)hept-5-enoate.
What is the SMILES notation for methyl 7-(5-oxocyclopenten-1-yl)hept-5-enoate?
The canonical SMILES for methyl 7-(5-oxocyclopenten-1-yl)hept-5-enoate is COC(=O)CCCC=CCC1=CCCC1=O.
What is the InChIKey of methyl 7-(5-oxocyclopenten-1-yl)hept-5-enoate?
The InChIKey is YEUQSYYJXXXZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-16-13(15)10-5-3-2-4-7-11-8-6-9-12(11)14/h2,4,8H,3,5-7,9-10H2,1H3.
What are the key properties of methyl 7-(5-oxocyclopenten-1-yl)hept-5-enoate?
methyl 7-(5-oxocyclopenten-1-yl)hept-5-enoate has a molecular weight of 222.28 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(5-oxocyclopenten-1-yl)hept-5-enoate is sourced from PubChem (CID 54504603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).