ethyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-oxoheptanoate

C22H38O4 — CID 54107228

IUPACethyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-oxoheptanoate
SMILESCCCCCCCC[C@H]1CCC(=O)[C@@H]1CCCCCC(=O)C(=O)OCC
InChIInChI=1S/C22H38O4/c1-3-5-6-7-8-10-13-18-16-17-20(23)19(18)14-11-9-12-15-21(24)22(25)26-4-2/h18-19H,3-17H2,1-2H3/t18-,19+/m0/s1
InChIKeyNEPFFVMPYJZSRK-RBUKOAKNSA-N
MW366.54 g/mol
LogP5.41
Rot. Bonds15

About ethyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-oxoheptanoate

ethyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-oxoheptanoate (PubChem CID 54107228) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is ethyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-oxoheptanoate.

Molecular Properties

Compound Nameethyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-oxoheptanoate
PubChem CID54107228
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Nameethyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-oxoheptanoate
SMILESCCCCCCCC[C@H]1CCC(=O)[C@@H]1CCCCCC(=O)C(=O)OCC
InChIInChI=1S/C22H38O4/c1-3-5-6-7-8-10-13-18-16-17-20(23)19(18)14-11-9-12-15-21(24)22(25)26-4-2/h18-19H,3-17H2,1-2H3/t18-,19+/m0/s1
InChIKeyNEPFFVMPYJZSRK-RBUKOAKNSA-N
XLogP5.41
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate
CID 22797043
propan-2-yl 7-[(1R,2S)-2-hexyl-5-oxocyclopentyl]heptanoate
CID 22797039
ethyl 2-(3-oxo-2-pentylcyclopentyl)acetate
CID 15452634
7-[(1R)-2-oxo-5-(3-oxooctyl)cyclopentyl]heptanoic acid
CID 25207345
[1-butoxy-3-ethoxy-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-1-oxohept-2-en-2-yl] 2-ethyl-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]hept-2-enoate
CID 57321006
6-[(1R,2S)-2-(3-aminooctyl)-5-oxocyclopentyl]hexanoic acid
CID 18594831
ethyl 7-[(1R,2R)-2-hydroxy-5-octylidenecyclopentyl]-2-oxoheptanoate
CID 54357431
ethyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate
CID 86732938
ethyl 2-oxoheptanoate
CID 11745091
ethyl 2-fluoro-7-[(1R,2S)-2-(4-hydroxyoctyl)-5-oxocyclopentyl]heptanoate
CID 54244961
ethyl 8-[(1R,2R)-2-(4-hydroxy-5-methyloct-1-enyl)-5-oxocyclopentyl]-2-oxooctanoate
CID 57050180
ethyl 7-[(1R,2S)-2-(5,5-dimethyloctyl)-5-oxocyclopentyl]-2-methyl-3-oxoheptanoate
CID 54460201

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-oxoheptanoate?
The IUPAC name of ethyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-oxoheptanoate (CID 54107228) is ethyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-oxoheptanoate.
What is the SMILES notation for ethyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-oxoheptanoate?
The canonical SMILES for ethyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-oxoheptanoate is CCCCCCCC[C@H]1CCC(=O)[C@@H]1CCCCCC(=O)C(=O)OCC.
What is the InChIKey of ethyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-oxoheptanoate?
The InChIKey is NEPFFVMPYJZSRK-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H38O4/c1-3-5-6-7-8-10-13-18-16-17-20(23)19(18)14-11-9-12-15-21(24)22(25)26-4-2/h18-19H,3-17H2,1-2H3/t18-,19+/m0/s1.
What are the key properties of ethyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-oxoheptanoate?
ethyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-oxoheptanoate has a molecular weight of 366.54 g/mol, XLogP of 5.41, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-oxoheptanoate is sourced from PubChem (CID 54107228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).