2-ethylhexyl 3-dodecylsulfanylpropanoate

C23H46O2S — CID 3022908

IUPAC2-ethylhexyl 3-dodecylsulfanylpropanoate
SMILESCCCCCCCCCCCCSCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C23H46O2S/c1-4-7-9-10-11-12-13-14-15-16-19-26-20-18-23(24)25-21-22(6-3)17-8-5-2/h22H,4-21H2,1-3H3
InChIKeyIHZZQTXEGJYUKL-UHFFFAOYSA-N
MW386.69 g/mol
LogP7.79
Rot. Bonds20

About 2-ethylhexyl 3-dodecylsulfanylpropanoate

2-ethylhexyl 3-dodecylsulfanylpropanoate (PubChem CID 3022908) has the molecular formula C23H46O2S and a molecular weight of 386.69 g/mol. Its IUPAC name is 2-ethylhexyl 3-dodecylsulfanylpropanoate.

Molecular Properties

Compound Name2-ethylhexyl 3-dodecylsulfanylpropanoate
PubChem CID3022908
Molecular FormulaC23H46O2S
Molecular Weight386.69 g/mol
Exact Mass386.32
IUPAC Name2-ethylhexyl 3-dodecylsulfanylpropanoate
SMILESCCCCCCCCCCCCSCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C23H46O2S/c1-4-7-9-10-11-12-13-14-15-16-19-26-20-18-23(24)25-21-22(6-3)17-8-5-2/h22H,4-21H2,1-3H3
InChIKeyIHZZQTXEGJYUKL-UHFFFAOYSA-N
XLogP7.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.69
LogP ≤ 57.79
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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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-dodecylsulfanylpropanoate?
The IUPAC name of 2-ethylhexyl 3-dodecylsulfanylpropanoate (CID 3022908) is 2-ethylhexyl 3-dodecylsulfanylpropanoate.
What is the SMILES notation for 2-ethylhexyl 3-dodecylsulfanylpropanoate?
The canonical SMILES for 2-ethylhexyl 3-dodecylsulfanylpropanoate is CCCCCCCCCCCCSCCC(=O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl 3-dodecylsulfanylpropanoate?
The InChIKey is IHZZQTXEGJYUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O2S/c1-4-7-9-10-11-12-13-14-15-16-19-26-20-18-23(24)25-21-22(6-3)17-8-5-2/h22H,4-21H2,1-3H3.
What are the key properties of 2-ethylhexyl 3-dodecylsulfanylpropanoate?
2-ethylhexyl 3-dodecylsulfanylpropanoate has a molecular weight of 386.69 g/mol, XLogP of 7.79, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-dodecylsulfanylpropanoate is sourced from PubChem (CID 3022908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).