ethyl 7-[(1R,5S)-3-fluoro-5-octyl-2-oxocyclopentyl]hept-2-enoate

C22H37FO3 — CID 54014704

IUPACethyl 7-[(1R,5S)-3-fluoro-5-octyl-2-oxocyclopentyl]hept-2-enoate
SMILESCCCCCCCC[C@H]1CC(F)C(=O)[C@@H]1CCCCC=CC(=O)OCC
InChIInChI=1S/C22H37FO3/c1-3-5-6-7-8-11-14-18-17-20(23)22(25)19(18)15-12-9-10-13-16-21(24)26-4-2/h13,16,18-20H,3-12,14-15,17H2,1-2H3/t18-,19+,20?/m0/s1
InChIKeyKUUPBCNFQQIRPS-ABZYKWASSA-N
MW368.53 g/mol
LogP5.96
Rot. Bonds14

About ethyl 7-[(1R,5S)-3-fluoro-5-octyl-2-oxocyclopentyl]hept-2-enoate

ethyl 7-[(1R,5S)-3-fluoro-5-octyl-2-oxocyclopentyl]hept-2-enoate (PubChem CID 54014704) has the molecular formula C22H37FO3 and a molecular weight of 368.53 g/mol. Its IUPAC name is ethyl 7-[(1R,5S)-3-fluoro-5-octyl-2-oxocyclopentyl]hept-2-enoate.

Molecular Properties

Compound Nameethyl 7-[(1R,5S)-3-fluoro-5-octyl-2-oxocyclopentyl]hept-2-enoate
PubChem CID54014704
Molecular FormulaC22H37FO3
Molecular Weight368.53 g/mol
Exact Mass368.27
IUPAC Nameethyl 7-[(1R,5S)-3-fluoro-5-octyl-2-oxocyclopentyl]hept-2-enoate
SMILESCCCCCCCC[C@H]1CC(F)C(=O)[C@@H]1CCCCC=CC(=O)OCC
InChIInChI=1S/C22H37FO3/c1-3-5-6-7-8-11-14-18-17-20(23)22(25)19(18)15-12-9-10-13-16-21(24)26-4-2/h13,16,18-20H,3-12,14-15,17H2,1-2H3/t18-,19+,20?/m0/s1
InChIKeyKUUPBCNFQQIRPS-ABZYKWASSA-N
XLogP5.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.53
LogP ≤ 55.96
H-Bond Donors ≤ 50
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 ethyl 7-[(1R,5S)-3-fluoro-5-octyl-2-oxocyclopentyl]hept-2-enoate?
The IUPAC name of ethyl 7-[(1R,5S)-3-fluoro-5-octyl-2-oxocyclopentyl]hept-2-enoate (CID 54014704) is ethyl 7-[(1R,5S)-3-fluoro-5-octyl-2-oxocyclopentyl]hept-2-enoate.
What is the SMILES notation for ethyl 7-[(1R,5S)-3-fluoro-5-octyl-2-oxocyclopentyl]hept-2-enoate?
The canonical SMILES for ethyl 7-[(1R,5S)-3-fluoro-5-octyl-2-oxocyclopentyl]hept-2-enoate is CCCCCCCC[C@H]1CC(F)C(=O)[C@@H]1CCCCC=CC(=O)OCC.
What is the InChIKey of ethyl 7-[(1R,5S)-3-fluoro-5-octyl-2-oxocyclopentyl]hept-2-enoate?
The InChIKey is KUUPBCNFQQIRPS-ABZYKWASSA-N. The full InChI is InChI=1S/C22H37FO3/c1-3-5-6-7-8-11-14-18-17-20(23)22(25)19(18)15-12-9-10-13-16-21(24)26-4-2/h13,16,18-20H,3-12,14-15,17H2,1-2H3/t18-,19+,20?/m0/s1.
What are the key properties of ethyl 7-[(1R,5S)-3-fluoro-5-octyl-2-oxocyclopentyl]hept-2-enoate?
ethyl 7-[(1R,5S)-3-fluoro-5-octyl-2-oxocyclopentyl]hept-2-enoate has a molecular weight of 368.53 g/mol, XLogP of 5.96, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(1R,5S)-3-fluoro-5-octyl-2-oxocyclopentyl]hept-2-enoate is sourced from PubChem (CID 54014704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).