2-fluoro-7-(3-methoxy-5-oxocyclopenten-1-yl)heptanoic acid

C13H19FO4 — CID 54357235

IUPAC2-fluoro-7-(3-methoxy-5-oxocyclopenten-1-yl)heptanoic acid
SMILESCOC1C=C(CCCCCC(F)C(=O)O)C(=O)C1
InChIInChI=1S/C13H19FO4/c1-18-10-7-9(12(15)8-10)5-3-2-4-6-11(14)13(16)17/h7,10-11H,2-6,8H2,1H3,(H,16,17)
InChIKeyUJYQIWMRVPYSSB-UHFFFAOYSA-N
MW258.29 g/mol
LogP2.27
Rot. Bonds8

About 2-fluoro-7-(3-methoxy-5-oxocyclopenten-1-yl)heptanoic acid

2-fluoro-7-(3-methoxy-5-oxocyclopenten-1-yl)heptanoic acid (PubChem CID 54357235) has the molecular formula C13H19FO4 and a molecular weight of 258.29 g/mol. Its IUPAC name is 2-fluoro-7-(3-methoxy-5-oxocyclopenten-1-yl)heptanoic acid.

Molecular Properties

Compound Name2-fluoro-7-(3-methoxy-5-oxocyclopenten-1-yl)heptanoic acid
PubChem CID54357235
Molecular FormulaC13H19FO4
Molecular Weight258.29 g/mol
Exact Mass258.13
IUPAC Name2-fluoro-7-(3-methoxy-5-oxocyclopenten-1-yl)heptanoic acid
SMILESCOC1C=C(CCCCCC(F)C(=O)O)C(=O)C1
InChIInChI=1S/C13H19FO4/c1-18-10-7-9(12(15)8-10)5-3-2-4-6-11(14)13(16)17/h7,10-11H,2-6,8H2,1H3,(H,16,17)
InChIKeyUJYQIWMRVPYSSB-UHFFFAOYSA-N
XLogP2.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-((1S,5R)-5-heptyl-4-oxocyclopent-2-enyloxy)hexanoic acid
CID 16046722
[(9R,10E,11aS)-3-(hydroxymethyl)-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] acetate
CID 13895746
Norprostol
CID 3912664
6-((1R,5R)-5-heptyl-4-oxocyclopent-2-enyloxy)hexanoic acid
CID 16046721
(2R)-4-methyl-2-nonyl-5-oxo-2H-furan-3-carboxylic acid
CID 118012593
[(9S,10E,11aR)-3-(hydroxymethyl)-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] acetate
CID 13895747
Acaterin
CID 126830
Striatisporolide A
CID 45359437
[(9R,10E,11aS)-3-(hydroxymethyl)-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] acetate
CID 132580937
3-(1-Hydroxyhexyl)-5-methylidenefuran-2-one
CID 76336539
4-(1-hydroxyhexyl)-2H-furan-5-one
CID 14226622
(2R)-4-methyl-2-octyl-5-oxo-2H-furan-3-carboxylic acid
CID 71450778

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-7-(3-methoxy-5-oxocyclopenten-1-yl)heptanoic acid?
The IUPAC name of 2-fluoro-7-(3-methoxy-5-oxocyclopenten-1-yl)heptanoic acid (CID 54357235) is 2-fluoro-7-(3-methoxy-5-oxocyclopenten-1-yl)heptanoic acid.
What is the SMILES notation for 2-fluoro-7-(3-methoxy-5-oxocyclopenten-1-yl)heptanoic acid?
The canonical SMILES for 2-fluoro-7-(3-methoxy-5-oxocyclopenten-1-yl)heptanoic acid is COC1C=C(CCCCCC(F)C(=O)O)C(=O)C1.
What is the InChIKey of 2-fluoro-7-(3-methoxy-5-oxocyclopenten-1-yl)heptanoic acid?
The InChIKey is UJYQIWMRVPYSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FO4/c1-18-10-7-9(12(15)8-10)5-3-2-4-6-11(14)13(16)17/h7,10-11H,2-6,8H2,1H3,(H,16,17).
What are the key properties of 2-fluoro-7-(3-methoxy-5-oxocyclopenten-1-yl)heptanoic acid?
2-fluoro-7-(3-methoxy-5-oxocyclopenten-1-yl)heptanoic acid has a molecular weight of 258.29 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-7-(3-methoxy-5-oxocyclopenten-1-yl)heptanoic acid is sourced from PubChem (CID 54357235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).