ethyl 4-(3-oxocyclopenten-1-yl)butanoate

C11H16O3 — CID 86175856

IUPACethyl 4-(3-oxocyclopenten-1-yl)butanoate
SMILESCCOC(=O)CCCC1=CC(=O)CC1
InChIInChI=1S/C11H16O3/c1-2-14-11(13)5-3-4-9-6-7-10(12)8-9/h8H,2-7H2,1H3
InChIKeyHZSVRZHNRUQRQG-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.01
Rot. Bonds5

About ethyl 4-(3-oxocyclopenten-1-yl)butanoate

ethyl 4-(3-oxocyclopenten-1-yl)butanoate (PubChem CID 86175856) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is ethyl 4-(3-oxocyclopenten-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(3-oxocyclopenten-1-yl)butanoate
PubChem CID86175856
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Nameethyl 4-(3-oxocyclopenten-1-yl)butanoate
SMILESCCOC(=O)CCCC1=CC(=O)CC1
InChIInChI=1S/C11H16O3/c1-2-14-11(13)5-3-4-9-6-7-10(12)8-9/h8H,2-7H2,1H3
InChIKeyHZSVRZHNRUQRQG-UHFFFAOYSA-N
XLogP2.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 90634
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Reticulatamone
CID 85315312
8-[3-oxo-2-[(E)-pent-2-enyl]cyclopenten-1-yl]octanoic acid
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(2S)-4-dodec-11-enyl-2-methyl-2H-furan-5-one
CID 10801599
(2R)-4-hexadecyl-2-methyl-2H-furan-5-one
CID 10687323
Prop-2-ynyl 5-(3-oxocyclopropen-1-yl)pentanoate
CID 166628231
(E)-ethyl 8-oxohexadec-9-enoate
CID 10266599
(E)-ethyl 8-oxooctadec-9-enoate
CID 11088644
Ethyl (1'-cyclohexenyl)acetate
CID 138327
Isopropyl 9Z-dodecenoate
CID 56936037
methyl (Z)-7-[5-oxo-2-(3-oxooctyl)cyclopenten-1-yl]hept-5-enoate
CID 21609756

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-oxocyclopenten-1-yl)butanoate?
The IUPAC name of ethyl 4-(3-oxocyclopenten-1-yl)butanoate (CID 86175856) is ethyl 4-(3-oxocyclopenten-1-yl)butanoate.
What is the SMILES notation for ethyl 4-(3-oxocyclopenten-1-yl)butanoate?
The canonical SMILES for ethyl 4-(3-oxocyclopenten-1-yl)butanoate is CCOC(=O)CCCC1=CC(=O)CC1.
What is the InChIKey of ethyl 4-(3-oxocyclopenten-1-yl)butanoate?
The InChIKey is HZSVRZHNRUQRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-2-14-11(13)5-3-4-9-6-7-10(12)8-9/h8H,2-7H2,1H3.
What are the key properties of ethyl 4-(3-oxocyclopenten-1-yl)butanoate?
ethyl 4-(3-oxocyclopenten-1-yl)butanoate has a molecular weight of 196.25 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-oxocyclopenten-1-yl)butanoate is sourced from PubChem (CID 86175856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).