octadecyl 3-methylsulfanylpropanoate

C22H44O2S — CID 22981932

IUPACoctadecyl 3-methylsulfanylpropanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCSC
InChIInChI=1S/C22H44O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24-22(23)19-21-25-2/h3-21H2,1-2H3
InChIKeyAXHRHCDXMQLXRQ-UHFFFAOYSA-N
MW372.66 g/mol
LogP7.54
Rot. Bonds20

About octadecyl 3-methylsulfanylpropanoate

octadecyl 3-methylsulfanylpropanoate (PubChem CID 22981932) has the molecular formula C22H44O2S and a molecular weight of 372.66 g/mol. Its IUPAC name is octadecyl 3-methylsulfanylpropanoate.

Molecular Properties

Compound Nameoctadecyl 3-methylsulfanylpropanoate
PubChem CID22981932
Molecular FormulaC22H44O2S
Molecular Weight372.66 g/mol
Exact Mass372.31
IUPAC Nameoctadecyl 3-methylsulfanylpropanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCSC
InChIInChI=1S/C22H44O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24-22(23)19-21-25-2/h3-21H2,1-2H3
InChIKeyAXHRHCDXMQLXRQ-UHFFFAOYSA-N
XLogP7.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.66
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octyl 3-methylsulfanylpropanoate
CID 22981933
hexyl 4-methylsulfanylbutanoate
CID 122657445
CID 173301944
CID 173301944
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
1-O-hexyl 10-O-octyl decanedioate
CID 91729377
decyl tridecanoate
CID 54021367
tridecyl heptacosanoate
CID 168953402
hentriacontyl icosanoate
CID 53492809
tridecyl nonadecanoate
CID 161042448
didodecyl heptanedioate
CID 91742004

Frequently Asked Questions

What is the IUPAC name of octadecyl 3-methylsulfanylpropanoate?
The IUPAC name of octadecyl 3-methylsulfanylpropanoate (CID 22981932) is octadecyl 3-methylsulfanylpropanoate.
What is the SMILES notation for octadecyl 3-methylsulfanylpropanoate?
The canonical SMILES for octadecyl 3-methylsulfanylpropanoate is CCCCCCCCCCCCCCCCCCOC(=O)CCSC.
What is the InChIKey of octadecyl 3-methylsulfanylpropanoate?
The InChIKey is AXHRHCDXMQLXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24-22(23)19-21-25-2/h3-21H2,1-2H3.
What are the key properties of octadecyl 3-methylsulfanylpropanoate?
octadecyl 3-methylsulfanylpropanoate has a molecular weight of 372.66 g/mol, XLogP of 7.54, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 3-methylsulfanylpropanoate is sourced from PubChem (CID 22981932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).