7-[(1S,2S)-2-[(E,3R)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid

C22H34O5 — CID 638044

IUPAC7-[(1S,2S)-2-[(E,3R)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid
SMILESCCCCC[C@H](/C=C/[C@H]1C=CC(=O)[C@H]1CCCCCCC(=O)O)OC(C)=O
InChIInChI=1S/C22H34O5/c1-3-4-7-10-19(27-17(2)23)15-13-18-14-16-21(24)20(18)11-8-5-6-9-12-22(25)26/h13-16,18-20H,3-12H2,1-2H3,(H,25,26)/b15-13+/t18-,19+,20-/m0/s1
InChIKeyJBHCLLWFVBNWQD-TYZLDMMHSA-N
MW378.51 g/mol
LogP4.85
Rot. Bonds14

About 7-[(1S,2S)-2-[(E,3R)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid

7-[(1S,2S)-2-[(E,3R)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid (PubChem CID 638044) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is 7-[(1S,2S)-2-[(E,3R)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(1S,2S)-2-[(E,3R)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid
PubChem CID638044
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name7-[(1S,2S)-2-[(E,3R)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid
SMILESCCCCC[C@H](/C=C/[C@H]1C=CC(=O)[C@H]1CCCCCCC(=O)O)OC(C)=O
InChIInChI=1S/C22H34O5/c1-3-4-7-10-19(27-17(2)23)15-13-18-14-16-21(24)20(18)11-8-5-6-9-12-22(25)26/h13-16,18-20H,3-12H2,1-2H3,(H,25,26)/b15-13+/t18-,19+,20-/m0/s1
InChIKeyJBHCLLWFVBNWQD-TYZLDMMHSA-N
XLogP4.85
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 7-[(1S,2S)-2-[(E,3R)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid?
The IUPAC name of 7-[(1S,2S)-2-[(E,3R)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid (CID 638044) is 7-[(1S,2S)-2-[(E,3R)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(1S,2S)-2-[(E,3R)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid?
The canonical SMILES for 7-[(1S,2S)-2-[(E,3R)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid is CCCCC[C@H](/C=C/[C@H]1C=CC(=O)[C@H]1CCCCCCC(=O)O)OC(C)=O.
What is the InChIKey of 7-[(1S,2S)-2-[(E,3R)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid?
The InChIKey is JBHCLLWFVBNWQD-TYZLDMMHSA-N. The full InChI is InChI=1S/C22H34O5/c1-3-4-7-10-19(27-17(2)23)15-13-18-14-16-21(24)20(18)11-8-5-6-9-12-22(25)26/h13-16,18-20H,3-12H2,1-2H3,(H,25,26)/b15-13+/t18-,19+,20-/m0/s1.
What are the key properties of 7-[(1S,2S)-2-[(E,3R)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid?
7-[(1S,2S)-2-[(E,3R)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid has a molecular weight of 378.51 g/mol, XLogP of 4.85, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2S)-2-[(E,3R)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid is sourced from PubChem (CID 638044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).