ethyl 11-acetylsulfanylundecanoate

C15H28O3S — CID 122387380

IUPACethyl 11-acetylsulfanylundecanoate
SMILESCCOC(=O)CCCCCCCCCCSC(C)=O
InChIInChI=1S/C15H28O3S/c1-3-18-15(17)12-10-8-6-4-5-7-9-11-13-19-14(2)16/h3-13H2,1-2H3
InChIKeyMPXSLOMAWWGAKN-UHFFFAOYSA-N
MW288.45 g/mol
LogP4.34
Rot. Bonds12

About ethyl 11-acetylsulfanylundecanoate

ethyl 11-acetylsulfanylundecanoate (PubChem CID 122387380) has the molecular formula C15H28O3S and a molecular weight of 288.45 g/mol. Its IUPAC name is ethyl 11-acetylsulfanylundecanoate.

Molecular Properties

Compound Nameethyl 11-acetylsulfanylundecanoate
PubChem CID122387380
Molecular FormulaC15H28O3S
Molecular Weight288.45 g/mol
Exact Mass288.18
IUPAC Nameethyl 11-acetylsulfanylundecanoate
SMILESCCOC(=O)CCCCCCCCCCSC(C)=O
InChIInChI=1S/C15H28O3S/c1-3-18-15(17)12-10-8-6-4-5-7-9-11-13-19-14(2)16/h3-13H2,1-2H3
InChIKeyMPXSLOMAWWGAKN-UHFFFAOYSA-N
XLogP4.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.45
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl icosanedioate
CID 5058538
diethyl hexanedioate
CID 160747628
sodium;diethyl decanedioate;hydride
CID 173076435
ethyl 6-iodohexanoate
CID 10880140
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
ethyl undecanoate
CID 12327
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl 10,11-diiodoundec-10-enoate
CID 3023911
ethyl 6-(trifluoromethylsulfanyl)hexanoate
CID 122376065
ethyl 8-(2-ethoxyethylsulfanyl)octanoate
CID 15020144
acetic acid;ethyl octanoate
CID 173135916

Frequently Asked Questions

What is the IUPAC name of ethyl 11-acetylsulfanylundecanoate?
The IUPAC name of ethyl 11-acetylsulfanylundecanoate (CID 122387380) is ethyl 11-acetylsulfanylundecanoate.
What is the SMILES notation for ethyl 11-acetylsulfanylundecanoate?
The canonical SMILES for ethyl 11-acetylsulfanylundecanoate is CCOC(=O)CCCCCCCCCCSC(C)=O.
What is the InChIKey of ethyl 11-acetylsulfanylundecanoate?
The InChIKey is MPXSLOMAWWGAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3S/c1-3-18-15(17)12-10-8-6-4-5-7-9-11-13-19-14(2)16/h3-13H2,1-2H3.
What are the key properties of ethyl 11-acetylsulfanylundecanoate?
ethyl 11-acetylsulfanylundecanoate has a molecular weight of 288.45 g/mol, XLogP of 4.34, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-acetylsulfanylundecanoate is sourced from PubChem (CID 122387380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).