7-(2-acetyloxy-5-oxocyclopent-3-en-1-yl)heptyl acetate

C16H24O5 — CID 14233060

IUPAC7-(2-acetyloxy-5-oxocyclopent-3-en-1-yl)heptyl acetate
SMILESCC(=O)OCCCCCCCC1C(=O)C=CC1OC(C)=O
InChIInChI=1S/C16H24O5/c1-12(17)20-11-7-5-3-4-6-8-14-15(19)9-10-16(14)21-13(2)18/h9-10,14,16H,3-8,11H2,1-2H3
InChIKeyNEOVLBWYZBONNJ-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.58
Rot. Bonds9

About 7-(2-acetyloxy-5-oxocyclopent-3-en-1-yl)heptyl acetate

7-(2-acetyloxy-5-oxocyclopent-3-en-1-yl)heptyl acetate (PubChem CID 14233060) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is 7-(2-acetyloxy-5-oxocyclopent-3-en-1-yl)heptyl acetate.

Molecular Properties

Compound Name7-(2-acetyloxy-5-oxocyclopent-3-en-1-yl)heptyl acetate
PubChem CID14233060
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name7-(2-acetyloxy-5-oxocyclopent-3-en-1-yl)heptyl acetate
SMILESCC(=O)OCCCCCCCC1C(=O)C=CC1OC(C)=O
InChIInChI=1S/C16H24O5/c1-12(17)20-11-7-5-3-4-6-8-14-15(19)9-10-16(14)21-13(2)18/h9-10,14,16H,3-8,11H2,1-2H3
InChIKeyNEOVLBWYZBONNJ-UHFFFAOYSA-N
XLogP2.58
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.58
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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Frequently Asked Questions

What is the IUPAC name of 7-(2-acetyloxy-5-oxocyclopent-3-en-1-yl)heptyl acetate?
The IUPAC name of 7-(2-acetyloxy-5-oxocyclopent-3-en-1-yl)heptyl acetate (CID 14233060) is 7-(2-acetyloxy-5-oxocyclopent-3-en-1-yl)heptyl acetate.
What is the SMILES notation for 7-(2-acetyloxy-5-oxocyclopent-3-en-1-yl)heptyl acetate?
The canonical SMILES for 7-(2-acetyloxy-5-oxocyclopent-3-en-1-yl)heptyl acetate is CC(=O)OCCCCCCCC1C(=O)C=CC1OC(C)=O.
What is the InChIKey of 7-(2-acetyloxy-5-oxocyclopent-3-en-1-yl)heptyl acetate?
The InChIKey is NEOVLBWYZBONNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5/c1-12(17)20-11-7-5-3-4-6-8-14-15(19)9-10-16(14)21-13(2)18/h9-10,14,16H,3-8,11H2,1-2H3.
What are the key properties of 7-(2-acetyloxy-5-oxocyclopent-3-en-1-yl)heptyl acetate?
7-(2-acetyloxy-5-oxocyclopent-3-en-1-yl)heptyl acetate has a molecular weight of 296.36 g/mol, XLogP of 2.58, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-acetyloxy-5-oxocyclopent-3-en-1-yl)heptyl acetate is sourced from PubChem (CID 14233060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).