tetradecyl 3-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylpropanoate

C27H52O4S — CID 3022899

IUPACtetradecyl 3-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylpropanoate
SMILESCCCCCCCCCCCCCCOC(=O)CCSCC(=O)OCC(CC)CCCC
InChIInChI=1S/C27H52O4S/c1-4-7-9-10-11-12-13-14-15-16-17-18-21-30-26(28)20-22-32-24-27(29)31-23-25(6-3)19-8-5-2/h25H,4-24H2,1-3H3
InChIKeyIAELOIIBNWOIBD-UHFFFAOYSA-N
MW472.78 g/mol
LogP8.11
Rot. Bonds24

About tetradecyl 3-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylpropanoate

tetradecyl 3-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylpropanoate (PubChem CID 3022899) has the molecular formula C27H52O4S and a molecular weight of 472.78 g/mol. Its IUPAC name is tetradecyl 3-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Nametetradecyl 3-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylpropanoate
PubChem CID3022899
Molecular FormulaC27H52O4S
Molecular Weight472.78 g/mol
Exact Mass472.36
IUPAC Nametetradecyl 3-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylpropanoate
SMILESCCCCCCCCCCCCCCOC(=O)CCSCC(=O)OCC(CC)CCCC
InChIInChI=1S/C27H52O4S/c1-4-7-9-10-11-12-13-14-15-16-17-18-21-30-26(28)20-22-32-24-27(29)31-23-25(6-3)19-8-5-2/h25H,4-24H2,1-3H3
InChIKeyIAELOIIBNWOIBD-UHFFFAOYSA-N
XLogP8.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.78
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 tetradecyl 3-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of tetradecyl 3-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylpropanoate (CID 3022899) is tetradecyl 3-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for tetradecyl 3-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for tetradecyl 3-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylpropanoate is CCCCCCCCCCCCCCOC(=O)CCSCC(=O)OCC(CC)CCCC.
What is the InChIKey of tetradecyl 3-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylpropanoate?
The InChIKey is IAELOIIBNWOIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O4S/c1-4-7-9-10-11-12-13-14-15-16-17-18-21-30-26(28)20-22-32-24-27(29)31-23-25(6-3)19-8-5-2/h25H,4-24H2,1-3H3.
What are the key properties of tetradecyl 3-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylpropanoate?
tetradecyl 3-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylpropanoate has a molecular weight of 472.78 g/mol, XLogP of 8.11, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 3-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 3022899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).