7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]hept-2-enoic acid

C20H30F2O4 — CID 71245729

IUPAC7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]hept-2-enoic acid
SMILESCCCCC(F)(F)C(=O)CC[C@H]1CCC(=O)[C@@H]1CCCCC=CC(=O)O
InChIInChI=1S/C20H30F2O4/c1-2-3-14-20(21,22)18(24)13-11-15-10-12-17(23)16(15)8-6-4-5-7-9-19(25)26/h7,9,15-16H,2-6,8,10-14H2,1H3,(H,25,26)/t15-,16-/m1/s1
InChIKeyWIUGSPUQKXSPDJ-HZPDHXFCSA-N
MW372.45 g/mol
LogP4.96
Rot. Bonds13

About 7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]hept-2-enoic acid

7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]hept-2-enoic acid (PubChem CID 71245729) has the molecular formula C20H30F2O4 and a molecular weight of 372.45 g/mol. Its IUPAC name is 7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]hept-2-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]hept-2-enoic acid
PubChem CID71245729
Molecular FormulaC20H30F2O4
Molecular Weight372.45 g/mol
Exact Mass372.21
IUPAC Name7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]hept-2-enoic acid
SMILESCCCCC(F)(F)C(=O)CC[C@H]1CCC(=O)[C@@H]1CCCCC=CC(=O)O
InChIInChI=1S/C20H30F2O4/c1-2-3-14-20(21,22)18(24)13-11-15-10-12-17(23)16(15)8-6-4-5-7-9-19(25)26/h7,9,15-16H,2-6,8,10-14H2,1H3,(H,25,26)/t15-,16-/m1/s1
InChIKeyWIUGSPUQKXSPDJ-HZPDHXFCSA-N
XLogP4.96
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]hept-2-enoic acid?
The IUPAC name of 7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]hept-2-enoic acid (CID 71245729) is 7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]hept-2-enoic acid.
What is the SMILES notation for 7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]hept-2-enoic acid?
The canonical SMILES for 7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]hept-2-enoic acid is CCCCC(F)(F)C(=O)CC[C@H]1CCC(=O)[C@@H]1CCCCC=CC(=O)O.
What is the InChIKey of 7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]hept-2-enoic acid?
The InChIKey is WIUGSPUQKXSPDJ-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H30F2O4/c1-2-3-14-20(21,22)18(24)13-11-15-10-12-17(23)16(15)8-6-4-5-7-9-19(25)26/h7,9,15-16H,2-6,8,10-14H2,1H3,(H,25,26)/t15-,16-/m1/s1.
What are the key properties of 7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]hept-2-enoic acid?
7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]hept-2-enoic acid has a molecular weight of 372.45 g/mol, XLogP of 4.96, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]hept-2-enoic acid is sourced from PubChem (CID 71245729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).