ethyl 7-acetylsulfanyl-3,7-dimethyloctanoate

C14H26O3S — CID 11587171

IUPACethyl 7-acetylsulfanyl-3,7-dimethyloctanoate
SMILESCCOC(=O)CC(C)CCCC(C)(C)SC(C)=O
InChIInChI=1S/C14H26O3S/c1-6-17-13(16)10-11(2)8-7-9-14(4,5)18-12(3)15/h11H,6-10H2,1-5H3
InChIKeyCDSLIOXAMYCFEH-UHFFFAOYSA-N
MW274.43 g/mol
LogP3.80
Rot. Bonds8

About ethyl 7-acetylsulfanyl-3,7-dimethyloctanoate

ethyl 7-acetylsulfanyl-3,7-dimethyloctanoate (PubChem CID 11587171) has the molecular formula C14H26O3S and a molecular weight of 274.43 g/mol. Its IUPAC name is ethyl 7-acetylsulfanyl-3,7-dimethyloctanoate.

Molecular Properties

Compound Nameethyl 7-acetylsulfanyl-3,7-dimethyloctanoate
PubChem CID11587171
Molecular FormulaC14H26O3S
Molecular Weight274.43 g/mol
Exact Mass274.16
IUPAC Nameethyl 7-acetylsulfanyl-3,7-dimethyloctanoate
SMILESCCOC(=O)CC(C)CCCC(C)(C)SC(C)=O
InChIInChI=1S/C14H26O3S/c1-6-17-13(16)10-11(2)8-7-9-14(4,5)18-12(3)15/h11H,6-10H2,1-5H3
InChIKeyCDSLIOXAMYCFEH-UHFFFAOYSA-N
XLogP3.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-acetylsulfanyl-3,7-dimethyloctanoate?
The IUPAC name of ethyl 7-acetylsulfanyl-3,7-dimethyloctanoate (CID 11587171) is ethyl 7-acetylsulfanyl-3,7-dimethyloctanoate.
What is the SMILES notation for ethyl 7-acetylsulfanyl-3,7-dimethyloctanoate?
The canonical SMILES for ethyl 7-acetylsulfanyl-3,7-dimethyloctanoate is CCOC(=O)CC(C)CCCC(C)(C)SC(C)=O.
What is the InChIKey of ethyl 7-acetylsulfanyl-3,7-dimethyloctanoate?
The InChIKey is CDSLIOXAMYCFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3S/c1-6-17-13(16)10-11(2)8-7-9-14(4,5)18-12(3)15/h11H,6-10H2,1-5H3.
What are the key properties of ethyl 7-acetylsulfanyl-3,7-dimethyloctanoate?
ethyl 7-acetylsulfanyl-3,7-dimethyloctanoate has a molecular weight of 274.43 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-acetylsulfanyl-3,7-dimethyloctanoate is sourced from PubChem (CID 11587171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).