2-(6-Carbethoxyhexyl)-3-heptylthio-cyclopentanone

C21H38O3S — CID 21566173

IUPACethyl 7-(2-heptylsulfanyl-5-oxocyclopentyl)heptanoate
SMILESCCCCCCCSC1CCC(=O)C1CCCCCCC(=O)OCC
InChIInChI=1S/C21H38O3S/c1-3-5-6-9-12-17-25-20-16-15-19(22)18(20)13-10-7-8-11-14-21(23)24-4-2/h18,20H,3-17H2,1-2H3
InChIKeyKKVIWYQNZBEDOA-UHFFFAOYSA-N
MW370.60 g/mol
LogP6.20
Rot. Bonds16

About 2-(6-Carbethoxyhexyl)-3-heptylthio-cyclopentanone

2-(6-Carbethoxyhexyl)-3-heptylthio-cyclopentanone (PubChem CID 21566173) has the molecular formula C21H38O3S and a molecular weight of 370.60 g/mol. Its IUPAC name is ethyl 7-(2-heptylsulfanyl-5-oxocyclopentyl)heptanoate.

Molecular Properties

Compound Name2-(6-Carbethoxyhexyl)-3-heptylthio-cyclopentanone
PubChem CID21566173
Molecular FormulaC21H38O3S
Molecular Weight370.60 g/mol
Exact Mass370.25
IUPAC Nameethyl 7-(2-heptylsulfanyl-5-oxocyclopentyl)heptanoate
SMILESCCCCCCCSC1CCC(=O)C1CCCCCCC(=O)OCC
InChIInChI=1S/C21H38O3S/c1-3-5-6-9-12-17-25-20-16-15-19(22)18(20)13-10-7-8-11-14-21(23)24-4-2/h18,20H,3-17H2,1-2H3
InChIKeyKKVIWYQNZBEDOA-UHFFFAOYSA-N
XLogP6.20
TPSA68.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity370

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.60
LogP ≤ 56.20
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

Methyl 11-methyl-12,13-bis(methylthio)octadecanoate
CID 129725740
Ethyl 7-[2-oxo-5-(9,9,9-trifluoro-2-hydroxy-2-methylnonyl)sulfanylcyclopentyl]heptanoate
CID 21565865
Decyl 7-[2-oxo-5-(9,9,9-trifluoro-2-hydroxynonyl)sulfanylcyclopentyl]heptanoate
CID 21565900
Decyl 7-[2-oxo-5-(7,7,7-trifluoro-2-hydroxyheptyl)sulfanylcyclopentyl]heptanoate
CID 21565952
Ethyl 7-[2-oxo-5-(7,7,7-trifluoro-2-hydroxy-2-methylheptyl)sulfanylcyclopentyl]heptanoate
CID 21566097
Decyl 7-[2-oxo-5-(7,7,7-trifluoro-2-hydroxy-2-methylheptyl)sulfanylcyclopentyl]heptanoate
CID 21566102
Ethyl 7-[2-oxo-5-(7,7,7-trifluoro-2-hydroxyheptyl)sulfanylcyclopentyl]heptanoate
CID 21566150
Ethyl 7-[2-oxo-5-(9,9,9-trifluoro-2-hydroxynonyl)sulfanylcyclopentyl]heptanoate
CID 21566164
Methyl 9-methyl-10,11-bis(methylthio)hexadecanoate
CID 129725724
Methyl 10-ethoxycarbothioylsulfanyl-11-(2-oxothiolan-3-yl)undecanoate
CID 135033070
2-Heptanthiol O O Ethyl-4-methylpentanoat
CID 162370838
Cyclopropanecarboxylic acid,-2-pentyl, ethyl(-2-butylthio) ester
CID 575688

Frequently Asked Questions

What is the IUPAC name of 2-(6-Carbethoxyhexyl)-3-heptylthio-cyclopentanone?
The IUPAC name of 2-(6-Carbethoxyhexyl)-3-heptylthio-cyclopentanone (CID 21566173) is ethyl 7-(2-heptylsulfanyl-5-oxocyclopentyl)heptanoate.
What is the SMILES notation for 2-(6-Carbethoxyhexyl)-3-heptylthio-cyclopentanone?
The canonical SMILES for 2-(6-Carbethoxyhexyl)-3-heptylthio-cyclopentanone is CCCCCCCSC1CCC(=O)C1CCCCCCC(=O)OCC.
What is the InChIKey of 2-(6-Carbethoxyhexyl)-3-heptylthio-cyclopentanone?
The InChIKey is KKVIWYQNZBEDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O3S/c1-3-5-6-9-12-17-25-20-16-15-19(22)18(20)13-10-7-8-11-14-21(23)24-4-2/h18,20H,3-17H2,1-2H3.
What are the key properties of 2-(6-Carbethoxyhexyl)-3-heptylthio-cyclopentanone?
2-(6-Carbethoxyhexyl)-3-heptylthio-cyclopentanone has a molecular weight of 370.60 g/mol, XLogP of 6.20, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-Carbethoxyhexyl)-3-heptylthio-cyclopentanone is sourced from PubChem (CID 21566173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).