4-[(E)-4-fluoro-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C15H21FO3 — CID 88734437

IUPAC4-[(E)-4-fluoro-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(F)C(=O)/C=C/C1CCC2OC(=O)CC12
InChIInChI=1S/C15H21FO3/c1-2-3-4-12(16)13(17)7-5-10-6-8-14-11(10)9-15(18)19-14/h5,7,10-12,14H,2-4,6,8-9H2,1H3/b7-5+
InChIKeyFLPAGUAVWUDYBU-FNORWQNLSA-N
MW268.33 g/mol
LogP2.98
Rot. Bonds6

About 4-[(E)-4-fluoro-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

4-[(E)-4-fluoro-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 88734437) has the molecular formula C15H21FO3 and a molecular weight of 268.33 g/mol. Its IUPAC name is 4-[(E)-4-fluoro-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name4-[(E)-4-fluoro-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID88734437
Molecular FormulaC15H21FO3
Molecular Weight268.33 g/mol
Exact Mass268.15
IUPAC Name4-[(E)-4-fluoro-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(F)C(=O)/C=C/C1CCC2OC(=O)CC12
InChIInChI=1S/C15H21FO3/c1-2-3-4-12(16)13(17)7-5-10-6-8-14-11(10)9-15(18)19-14/h5,7,10-12,14H,2-4,6,8-9H2,1H3/b7-5+
InChIKeyFLPAGUAVWUDYBU-FNORWQNLSA-N
XLogP2.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-fluoro-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of 4-[(E)-4-fluoro-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 88734437) is 4-[(E)-4-fluoro-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for 4-[(E)-4-fluoro-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for 4-[(E)-4-fluoro-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCCC(F)C(=O)/C=C/C1CCC2OC(=O)CC12.
What is the InChIKey of 4-[(E)-4-fluoro-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is FLPAGUAVWUDYBU-FNORWQNLSA-N. The full InChI is InChI=1S/C15H21FO3/c1-2-3-4-12(16)13(17)7-5-10-6-8-14-11(10)9-15(18)19-14/h5,7,10-12,14H,2-4,6,8-9H2,1H3/b7-5+.
What are the key properties of 4-[(E)-4-fluoro-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
4-[(E)-4-fluoro-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 268.33 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-fluoro-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 88734437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).