ethyl 7-(2-oxo-5-propylsulfanylcyclopentyl)heptanoate

C17H30O3S — CID 54393918

IUPACethyl 7-(2-oxo-5-propylsulfanylcyclopentyl)heptanoate
SMILESCCCSC1CCC(=O)C1CCCCCCC(=O)OCC
InChIInChI=1S/C17H30O3S/c1-3-13-21-16-12-11-15(18)14(16)9-7-5-6-8-10-17(19)20-4-2/h14,16H,3-13H2,1-2H3
InChIKeyVIOXQUIXTQITAN-UHFFFAOYSA-N
MW314.49 g/mol
LogP4.38
Rot. Bonds11

About ethyl 7-(2-oxo-5-propylsulfanylcyclopentyl)heptanoate

ethyl 7-(2-oxo-5-propylsulfanylcyclopentyl)heptanoate (PubChem CID 54393918) has the molecular formula C17H30O3S and a molecular weight of 314.49 g/mol. Its IUPAC name is ethyl 7-(2-oxo-5-propylsulfanylcyclopentyl)heptanoate.

Molecular Properties

Compound Nameethyl 7-(2-oxo-5-propylsulfanylcyclopentyl)heptanoate
PubChem CID54393918
Molecular FormulaC17H30O3S
Molecular Weight314.49 g/mol
Exact Mass314.19
IUPAC Nameethyl 7-(2-oxo-5-propylsulfanylcyclopentyl)heptanoate
SMILESCCCSC1CCC(=O)C1CCCCCCC(=O)OCC
InChIInChI=1S/C17H30O3S/c1-3-13-21-16-12-11-15(18)14(16)9-7-5-6-8-10-17(19)20-4-2/h14,16H,3-13H2,1-2H3
InChIKeyVIOXQUIXTQITAN-UHFFFAOYSA-N
XLogP4.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.49
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-[(1R,5R)-2-oxo-5-propan-2-ylcyclopentyl]heptanoate
CID 22797030
ethyl 2-(3-oxo-2-pentylcyclopentyl)acetate
CID 15452634
butyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate
CID 22797043
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
diethyl icosanedioate
CID 5058538
(3-oxo-2-pentylcyclopentyl) pentanoate
CID 91315520
propan-2-yl 7-[(1R,2S)-2-hexyl-5-oxocyclopentyl]heptanoate
CID 22797039
methyl 7-(2-acetyl-5-oxocyclopentyl)heptanoate
CID 12997158
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(2-oxo-5-propylsulfanylcyclopentyl)heptanoate?
The IUPAC name of ethyl 7-(2-oxo-5-propylsulfanylcyclopentyl)heptanoate (CID 54393918) is ethyl 7-(2-oxo-5-propylsulfanylcyclopentyl)heptanoate.
What is the SMILES notation for ethyl 7-(2-oxo-5-propylsulfanylcyclopentyl)heptanoate?
The canonical SMILES for ethyl 7-(2-oxo-5-propylsulfanylcyclopentyl)heptanoate is CCCSC1CCC(=O)C1CCCCCCC(=O)OCC.
What is the InChIKey of ethyl 7-(2-oxo-5-propylsulfanylcyclopentyl)heptanoate?
The InChIKey is VIOXQUIXTQITAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3S/c1-3-13-21-16-12-11-15(18)14(16)9-7-5-6-8-10-17(19)20-4-2/h14,16H,3-13H2,1-2H3.
What are the key properties of ethyl 7-(2-oxo-5-propylsulfanylcyclopentyl)heptanoate?
ethyl 7-(2-oxo-5-propylsulfanylcyclopentyl)heptanoate has a molecular weight of 314.49 g/mol, XLogP of 4.38, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(2-oxo-5-propylsulfanylcyclopentyl)heptanoate is sourced from PubChem (CID 54393918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).