methyl 7-[2-[(E)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate

C23H36O5 — CID 5375186

IUPACmethyl 7-[2-[(E)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate
SMILESCCCCCC(/C=C/C1C=CC(=O)C1CCCCCCC(=O)OC)OC(C)=O
InChIInChI=1S/C23H36O5/c1-4-5-8-11-20(28-18(2)24)16-14-19-15-17-22(25)21(19)12-9-6-7-10-13-23(26)27-3/h14-17,19-21H,4-13H2,1-3H3/b16-14+
InChIKeyPLGQFJOPTHVDFR-JQIJEIRASA-N
MW392.54 g/mol
LogP4.94
Rot. Bonds14

About methyl 7-[2-[(E)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate

methyl 7-[2-[(E)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate (PubChem CID 5375186) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is methyl 7-[2-[(E)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[2-[(E)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate
PubChem CID5375186
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Namemethyl 7-[2-[(E)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate
SMILESCCCCCC(/C=C/C1C=CC(=O)C1CCCCCCC(=O)OC)OC(C)=O
InChIInChI=1S/C23H36O5/c1-4-5-8-11-20(28-18(2)24)16-14-19-15-17-22(25)21(19)12-9-6-7-10-13-23(26)27-3/h14-17,19-21H,4-13H2,1-3H3/b16-14+
InChIKeyPLGQFJOPTHVDFR-JQIJEIRASA-N
XLogP4.94
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-[(E)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate?
The IUPAC name of methyl 7-[2-[(E)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate (CID 5375186) is methyl 7-[2-[(E)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[2-[(E)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate?
The canonical SMILES for methyl 7-[2-[(E)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate is CCCCCC(/C=C/C1C=CC(=O)C1CCCCCCC(=O)OC)OC(C)=O.
What is the InChIKey of methyl 7-[2-[(E)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate?
The InChIKey is PLGQFJOPTHVDFR-JQIJEIRASA-N. The full InChI is InChI=1S/C23H36O5/c1-4-5-8-11-20(28-18(2)24)16-14-19-15-17-22(25)21(19)12-9-6-7-10-13-23(26)27-3/h14-17,19-21H,4-13H2,1-3H3/b16-14+.
What are the key properties of methyl 7-[2-[(E)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate?
methyl 7-[2-[(E)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate has a molecular weight of 392.54 g/mol, XLogP of 4.94, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-[(E)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate is sourced from PubChem (CID 5375186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).