5-(2-ethylhexoxy)-3-[1-(2-ethylhexoxy)-2,5-dihydroxypentan-3-yl]sulfanylpentane-1,4-diol

C26H54O6S — CID 23120497

IUPAC5-(2-ethylhexoxy)-3-[1-(2-ethylhexoxy)-2,5-dihydroxypentan-3-yl]sulfanylpentane-1,4-diol
SMILESCCCCC(CC)COCC(O)C(CCO)SC(CCO)C(O)COCC(CC)CCCC
InChIInChI=1S/C26H54O6S/c1-5-9-11-21(7-3)17-31-19-23(29)25(13-15-27)33-26(14-16-28)24(30)20-32-18-22(8-4)12-10-6-2/h21-30H,5-20H2,1-4H3
InChIKeyFOQCJHBKIYTLBK-UHFFFAOYSA-N
MW494.78 g/mol
LogP4.41
Rot. Bonds24

About 5-(2-ethylhexoxy)-3-[1-(2-ethylhexoxy)-2,5-dihydroxypentan-3-yl]sulfanylpentane-1,4-diol

5-(2-ethylhexoxy)-3-[1-(2-ethylhexoxy)-2,5-dihydroxypentan-3-yl]sulfanylpentane-1,4-diol (PubChem CID 23120497) has the molecular formula C26H54O6S and a molecular weight of 494.78 g/mol. Its IUPAC name is 5-(2-ethylhexoxy)-3-[1-(2-ethylhexoxy)-2,5-dihydroxypentan-3-yl]sulfanylpentane-1,4-diol.

Molecular Properties

Compound Name5-(2-ethylhexoxy)-3-[1-(2-ethylhexoxy)-2,5-dihydroxypentan-3-yl]sulfanylpentane-1,4-diol
PubChem CID23120497
Molecular FormulaC26H54O6S
Molecular Weight494.78 g/mol
Exact Mass494.36
IUPAC Name5-(2-ethylhexoxy)-3-[1-(2-ethylhexoxy)-2,5-dihydroxypentan-3-yl]sulfanylpentane-1,4-diol
SMILESCCCCC(CC)COCC(O)C(CCO)SC(CCO)C(O)COCC(CC)CCCC
InChIInChI=1S/C26H54O6S/c1-5-9-11-21(7-3)17-31-19-23(29)25(13-15-27)33-26(14-16-28)24(30)20-32-18-22(8-4)12-10-6-2/h21-30H,5-20H2,1-4H3
InChIKeyFOQCJHBKIYTLBK-UHFFFAOYSA-N
XLogP4.41
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.78
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2-ethylhexoxy)-3-[1-(2-ethylhexoxy)-2,5-dihydroxypentan-3-yl]sulfanylpentane-1,4-diol?
The IUPAC name of 5-(2-ethylhexoxy)-3-[1-(2-ethylhexoxy)-2,5-dihydroxypentan-3-yl]sulfanylpentane-1,4-diol (CID 23120497) is 5-(2-ethylhexoxy)-3-[1-(2-ethylhexoxy)-2,5-dihydroxypentan-3-yl]sulfanylpentane-1,4-diol.
What is the SMILES notation for 5-(2-ethylhexoxy)-3-[1-(2-ethylhexoxy)-2,5-dihydroxypentan-3-yl]sulfanylpentane-1,4-diol?
The canonical SMILES for 5-(2-ethylhexoxy)-3-[1-(2-ethylhexoxy)-2,5-dihydroxypentan-3-yl]sulfanylpentane-1,4-diol is CCCCC(CC)COCC(O)C(CCO)SC(CCO)C(O)COCC(CC)CCCC.
What is the InChIKey of 5-(2-ethylhexoxy)-3-[1-(2-ethylhexoxy)-2,5-dihydroxypentan-3-yl]sulfanylpentane-1,4-diol?
The InChIKey is FOQCJHBKIYTLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54O6S/c1-5-9-11-21(7-3)17-31-19-23(29)25(13-15-27)33-26(14-16-28)24(30)20-32-18-22(8-4)12-10-6-2/h21-30H,5-20H2,1-4H3.
What are the key properties of 5-(2-ethylhexoxy)-3-[1-(2-ethylhexoxy)-2,5-dihydroxypentan-3-yl]sulfanylpentane-1,4-diol?
5-(2-ethylhexoxy)-3-[1-(2-ethylhexoxy)-2,5-dihydroxypentan-3-yl]sulfanylpentane-1,4-diol has a molecular weight of 494.78 g/mol, XLogP of 4.41, 24 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylhexoxy)-3-[1-(2-ethylhexoxy)-2,5-dihydroxypentan-3-yl]sulfanylpentane-1,4-diol is sourced from PubChem (CID 23120497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).