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

C22H38O4 — CID 54373050

IUPACethyl 7-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]hept-2-enoate
SMILESCCCCCC(O)CC[C@H]1CCC(=O)[C@@H]1CCCCC=CC(=O)OCC
InChIInChI=1S/C22H38O4/c1-3-5-8-11-19(23)16-14-18-15-17-21(24)20(18)12-9-6-7-10-13-22(25)26-4-2/h10,13,18-20,23H,3-9,11-12,14-17H2,1-2H3/t18-,19?,20+/m0/s1
InChIKeyUUOISGCUCVAYNI-SJBAFXMYSA-N
MW366.54 g/mol
LogP4.98
Rot. Bonds14

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

ethyl 7-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]hept-2-enoate (PubChem CID 54373050) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is ethyl 7-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]hept-2-enoate.

Molecular Properties

Compound Nameethyl 7-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]hept-2-enoate
PubChem CID54373050
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Nameethyl 7-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]hept-2-enoate
SMILESCCCCCC(O)CC[C@H]1CCC(=O)[C@@H]1CCCCC=CC(=O)OCC
InChIInChI=1S/C22H38O4/c1-3-5-8-11-19(23)16-14-18-15-17-21(24)20(18)12-9-6-7-10-13-22(25)26-4-2/h10,13,18-20,23H,3-9,11-12,14-17H2,1-2H3/t18-,19?,20+/m0/s1
InChIKeyUUOISGCUCVAYNI-SJBAFXMYSA-N
XLogP4.98
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.54
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

ethyl 7-[(5S)-2-oxo-5-(4-trityloxyoctyl)cyclopentyl]hept-2-enoate
CID 70637099
ethyl 2-fluoro-7-[(1R,2S)-2-(4-hydroxyoctyl)-5-oxocyclopentyl]heptanoate
CID 54244961
(3R)-3-hydroxy-7-[(1S)-2-[(3S)-3-hydroxyoctyl]-3-oxocyclopentyl]heptanoic acid
CID 44552578
ethyl 2-(3-oxo-2-pentylcyclopentyl)acetate
CID 15452634
ethyl tridec-2-enoate
CID 54010960
ethyl (E)-octadec-2-enoate
CID 10913939
ethyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-5-methyloctyl)-5-oxocyclopentyl]hept-2-enoate
CID 70636825
6-[(1R,2S)-2-(3-aminooctyl)-5-oxocyclopentyl]hexanoic acid
CID 18594831
ethyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate
CID 86732938
ethyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-oxoheptanoate
CID 54107228
7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]hept-2-enoic acid
CID 71245729
ethyl (E)-10-hydroxyundec-2-enoate
CID 11572146

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]hept-2-enoate?
The IUPAC name of ethyl 7-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]hept-2-enoate (CID 54373050) is ethyl 7-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]hept-2-enoate.
What is the SMILES notation for ethyl 7-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]hept-2-enoate?
The canonical SMILES for ethyl 7-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]hept-2-enoate is CCCCCC(O)CC[C@H]1CCC(=O)[C@@H]1CCCCC=CC(=O)OCC.
What is the InChIKey of ethyl 7-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]hept-2-enoate?
The InChIKey is UUOISGCUCVAYNI-SJBAFXMYSA-N. The full InChI is InChI=1S/C22H38O4/c1-3-5-8-11-19(23)16-14-18-15-17-21(24)20(18)12-9-6-7-10-13-22(25)26-4-2/h10,13,18-20,23H,3-9,11-12,14-17H2,1-2H3/t18-,19?,20+/m0/s1.
What are the key properties of ethyl 7-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]hept-2-enoate?
ethyl 7-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]hept-2-enoate has a molecular weight of 366.54 g/mol, XLogP of 4.98, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]hept-2-enoate is sourced from PubChem (CID 54373050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).