methyl 2-(7-methoxy-7-oxoheptyl)-3-oxocyclopentene-1-carboxylate

C15H22O5 — CID 14463840

IUPACmethyl 2-(7-methoxy-7-oxoheptyl)-3-oxocyclopentene-1-carboxylate
SMILESCOC(=O)CCCCCCC1=C(C(=O)OC)CCC1=O
InChIInChI=1S/C15H22O5/c1-19-14(17)8-6-4-3-5-7-11-12(15(18)20-2)9-10-13(11)16/h3-10H2,1-2H3
InChIKeyDEAOODGVSLJBKK-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.33
Rot. Bonds8

About methyl 2-(7-methoxy-7-oxoheptyl)-3-oxocyclopentene-1-carboxylate

methyl 2-(7-methoxy-7-oxoheptyl)-3-oxocyclopentene-1-carboxylate (PubChem CID 14463840) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl 2-(7-methoxy-7-oxoheptyl)-3-oxocyclopentene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(7-methoxy-7-oxoheptyl)-3-oxocyclopentene-1-carboxylate
PubChem CID14463840
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Namemethyl 2-(7-methoxy-7-oxoheptyl)-3-oxocyclopentene-1-carboxylate
SMILESCOC(=O)CCCCCCC1=C(C(=O)OC)CCC1=O
InChIInChI=1S/C15H22O5/c1-19-14(17)8-6-4-3-5-7-11-12(15(18)20-2)9-10-13(11)16/h3-10H2,1-2H3
InChIKeyDEAOODGVSLJBKK-UHFFFAOYSA-N
XLogP2.33
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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1-Cyclopentene-1-carboxylic acid, 2-methyl-, methyl ester
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Methyl 2-(2-methylidene-5-oxohexyl)-4-oxocyclohexene-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-(7-methoxy-7-oxoheptyl)-3-oxocyclopentene-1-carboxylate?
The IUPAC name of methyl 2-(7-methoxy-7-oxoheptyl)-3-oxocyclopentene-1-carboxylate (CID 14463840) is methyl 2-(7-methoxy-7-oxoheptyl)-3-oxocyclopentene-1-carboxylate.
What is the SMILES notation for methyl 2-(7-methoxy-7-oxoheptyl)-3-oxocyclopentene-1-carboxylate?
The canonical SMILES for methyl 2-(7-methoxy-7-oxoheptyl)-3-oxocyclopentene-1-carboxylate is COC(=O)CCCCCCC1=C(C(=O)OC)CCC1=O.
What is the InChIKey of methyl 2-(7-methoxy-7-oxoheptyl)-3-oxocyclopentene-1-carboxylate?
The InChIKey is DEAOODGVSLJBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5/c1-19-14(17)8-6-4-3-5-7-11-12(15(18)20-2)9-10-13(11)16/h3-10H2,1-2H3.
What are the key properties of methyl 2-(7-methoxy-7-oxoheptyl)-3-oxocyclopentene-1-carboxylate?
methyl 2-(7-methoxy-7-oxoheptyl)-3-oxocyclopentene-1-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 2.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7-methoxy-7-oxoheptyl)-3-oxocyclopentene-1-carboxylate is sourced from PubChem (CID 14463840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).