7-[(1R,2R)-2-[(E)-3-fluorooct-1-enyl]-5-hydroxyiminocyclopentyl]heptanoic acid

C20H34FNO3 — CID 127254073

IUPAC7-[(1R,2R)-2-[(E)-3-fluorooct-1-enyl]-5-hydroxyiminocyclopentyl]heptanoic acid
SMILESCCCCCC(F)/C=C/[C@H]1CCC(=NO)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C20H34FNO3/c1-2-3-6-9-17(21)14-12-16-13-15-19(22-25)18(16)10-7-4-5-8-11-20(23)24/h12,14,16-18,25H,2-11,13,15H2,1H3,(H,23,24)/b14-12+,22-19?/t16-,17?,18+/m0/s1
InChIKeyLQQORSBLZLAVKX-CAYAOFPMSA-N
MW355.49 g/mol
LogP5.74
Rot. Bonds13

About 7-[(1R,2R)-2-[(E)-3-fluorooct-1-enyl]-5-hydroxyiminocyclopentyl]heptanoic acid

7-[(1R,2R)-2-[(E)-3-fluorooct-1-enyl]-5-hydroxyiminocyclopentyl]heptanoic acid (PubChem CID 127254073) has the molecular formula C20H34FNO3 and a molecular weight of 355.49 g/mol. Its IUPAC name is 7-[(1R,2R)-2-[(E)-3-fluorooct-1-enyl]-5-hydroxyiminocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R)-2-[(E)-3-fluorooct-1-enyl]-5-hydroxyiminocyclopentyl]heptanoic acid
PubChem CID127254073
Molecular FormulaC20H34FNO3
Molecular Weight355.49 g/mol
Exact Mass355.25
IUPAC Name7-[(1R,2R)-2-[(E)-3-fluorooct-1-enyl]-5-hydroxyiminocyclopentyl]heptanoic acid
SMILESCCCCCC(F)/C=C/[C@H]1CCC(=NO)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C20H34FNO3/c1-2-3-6-9-17(21)14-12-16-13-15-19(22-25)18(16)10-7-4-5-8-11-20(23)24/h12,14,16-18,25H,2-11,13,15H2,1H3,(H,23,24)/b14-12+,22-19?/t16-,17?,18+/m0/s1
InChIKeyLQQORSBLZLAVKX-CAYAOFPMSA-N
XLogP5.74
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.49
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R)-2-[(E)-3-fluorooct-1-enyl]-5-hydroxyiminocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R)-2-[(E)-3-fluorooct-1-enyl]-5-hydroxyiminocyclopentyl]heptanoic acid (CID 127254073) is 7-[(1R,2R)-2-[(E)-3-fluorooct-1-enyl]-5-hydroxyiminocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R)-2-[(E)-3-fluorooct-1-enyl]-5-hydroxyiminocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R)-2-[(E)-3-fluorooct-1-enyl]-5-hydroxyiminocyclopentyl]heptanoic acid is CCCCCC(F)/C=C/[C@H]1CCC(=NO)[C@@H]1CCCCCCC(=O)O.
What is the InChIKey of 7-[(1R,2R)-2-[(E)-3-fluorooct-1-enyl]-5-hydroxyiminocyclopentyl]heptanoic acid?
The InChIKey is LQQORSBLZLAVKX-CAYAOFPMSA-N. The full InChI is InChI=1S/C20H34FNO3/c1-2-3-6-9-17(21)14-12-16-13-15-19(22-25)18(16)10-7-4-5-8-11-20(23)24/h12,14,16-18,25H,2-11,13,15H2,1H3,(H,23,24)/b14-12+,22-19?/t16-,17?,18+/m0/s1.
What are the key properties of 7-[(1R,2R)-2-[(E)-3-fluorooct-1-enyl]-5-hydroxyiminocyclopentyl]heptanoic acid?
7-[(1R,2R)-2-[(E)-3-fluorooct-1-enyl]-5-hydroxyiminocyclopentyl]heptanoic acid has a molecular weight of 355.49 g/mol, XLogP of 5.74, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R)-2-[(E)-3-fluorooct-1-enyl]-5-hydroxyiminocyclopentyl]heptanoic acid is sourced from PubChem (CID 127254073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).