7-[(1S,2S)-2-[2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid

C20H25FO3 — CID 54013049

IUPAC7-[(1S,2S)-2-[2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1C(=O)CC[C@H]1C=Cc1ccc(F)cc1
InChIInChI=1S/C20H25FO3/c21-17-12-8-15(9-13-17)7-10-16-11-14-19(22)18(16)5-3-1-2-4-6-20(23)24/h7-10,12-13,16,18H,1-6,11,14H2,(H,23,24)/t16-,18+/m1/s1
InChIKeyKTSKAEOSZBYECU-AEFFLSMTSA-N
MW332.42 g/mol
LogP4.86
Rot. Bonds9

About 7-[(1S,2S)-2-[2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid

7-[(1S,2S)-2-[2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid (PubChem CID 54013049) has the molecular formula C20H25FO3 and a molecular weight of 332.42 g/mol. Its IUPAC name is 7-[(1S,2S)-2-[2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1S,2S)-2-[2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
PubChem CID54013049
Molecular FormulaC20H25FO3
Molecular Weight332.42 g/mol
Exact Mass332.18
IUPAC Name7-[(1S,2S)-2-[2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1C(=O)CC[C@H]1C=Cc1ccc(F)cc1
InChIInChI=1S/C20H25FO3/c21-17-12-8-15(9-13-17)7-10-16-11-14-19(22)18(16)5-3-1-2-4-6-20(23)24/h7-10,12-13,16,18H,1-6,11,14H2,(H,23,24)/t16-,18+/m1/s1
InChIKeyKTSKAEOSZBYECU-AEFFLSMTSA-N
XLogP4.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(1S,2S)-2-[2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1S,2S)-2-[2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid (CID 54013049) is 7-[(1S,2S)-2-[2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1S,2S)-2-[2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1S,2S)-2-[2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid is O=C(O)CCCCCC[C@@H]1C(=O)CC[C@H]1C=Cc1ccc(F)cc1.
What is the InChIKey of 7-[(1S,2S)-2-[2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid?
The InChIKey is KTSKAEOSZBYECU-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H25FO3/c21-17-12-8-15(9-13-17)7-10-16-11-14-19(22)18(16)5-3-1-2-4-6-20(23)24/h7-10,12-13,16,18H,1-6,11,14H2,(H,23,24)/t16-,18+/m1/s1.
What are the key properties of 7-[(1S,2S)-2-[2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid?
7-[(1S,2S)-2-[2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid has a molecular weight of 332.42 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2S)-2-[2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 54013049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).