docosanoic acid;ethane-1,2-diol;bis(2-sulfanylacetic acid)

C28H58O8S2 — CID 159242732

IUPACdocosanoic acid;ethane-1,2-diol;bis(2-sulfanylacetic acid)
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O.O=C(O)CS.O=C(O)CS.OCCO
InChIInChI=1S/C22H44O2.2C2H4O2S.C2H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;2*3-2(4)1-5;3-1-2-4/h2-21H2,1H3,(H,23,24);2*5H,1H2,(H,3,4);3-4H,1-2H2
InChIKeyKUHILYWGUPBVEH-UHFFFAOYSA-N
MW586.90 g/mol
LogP6.87
Rot. Bonds23

About docosanoic acid;ethane-1,2-diol;bis(2-sulfanylacetic acid)

docosanoic acid;ethane-1,2-diol;bis(2-sulfanylacetic acid) (PubChem CID 159242732) has the molecular formula C28H58O8S2 and a molecular weight of 586.90 g/mol. Its IUPAC name is docosanoic acid;ethane-1,2-diol;bis(2-sulfanylacetic acid).

Molecular Properties

Compound Namedocosanoic acid;ethane-1,2-diol;bis(2-sulfanylacetic acid)
PubChem CID159242732
Molecular FormulaC28H58O8S2
Molecular Weight586.90 g/mol
Exact Mass586.36
IUPAC Namedocosanoic acid;ethane-1,2-diol;bis(2-sulfanylacetic acid)
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O.O=C(O)CS.O=C(O)CS.OCCO
InChIInChI=1S/C22H44O2.2C2H4O2S.C2H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;2*3-2(4)1-5;3-1-2-4/h2-21H2,1H3,(H,23,24);2*5H,1H2,(H,3,4);3-4H,1-2H2
InChIKeyKUHILYWGUPBVEH-UHFFFAOYSA-N
XLogP6.87
TPSA152.36 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500586.90
LogP ≤ 56.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

butanedioic acid;decanoic acid;ethane-1,2-diol
CID 174941977
ethane-1,2-diol;ethene;octadecanoic acid
CID 157089161
sodium;ethane-1,2-diol;octadecanoic acid;chloride
CID 158559580
18-hydroxyoctadecanoic acid;octadecanoic acid
CID 87989364
dodecanoic acid;hexadecan-1-ol;octadecane
CID 175592035
heptanoic acid;bis(octadecan-1-ol);octanoic acid
CID 175488622
dodecane-1,12-diol;dodecanoic acid
CID 87364102
docosanoic acid;tetradecane
CID 157248197
bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
(813C)octadecanoic acid
CID 171379166
decanedioic acid;docosane
CID 158450687

Frequently Asked Questions

What is the IUPAC name of docosanoic acid;ethane-1,2-diol;bis(2-sulfanylacetic acid)?
The IUPAC name of docosanoic acid;ethane-1,2-diol;bis(2-sulfanylacetic acid) (CID 159242732) is docosanoic acid;ethane-1,2-diol;bis(2-sulfanylacetic acid).
What is the SMILES notation for docosanoic acid;ethane-1,2-diol;bis(2-sulfanylacetic acid)?
The canonical SMILES for docosanoic acid;ethane-1,2-diol;bis(2-sulfanylacetic acid) is CCCCCCCCCCCCCCCCCCCCCC(=O)O.O=C(O)CS.O=C(O)CS.OCCO.
What is the InChIKey of docosanoic acid;ethane-1,2-diol;bis(2-sulfanylacetic acid)?
The InChIKey is KUHILYWGUPBVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2.2C2H4O2S.C2H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;2*3-2(4)1-5;3-1-2-4/h2-21H2,1H3,(H,23,24);2*5H,1H2,(H,3,4);3-4H,1-2H2.
What are the key properties of docosanoic acid;ethane-1,2-diol;bis(2-sulfanylacetic acid)?
docosanoic acid;ethane-1,2-diol;bis(2-sulfanylacetic acid) has a molecular weight of 586.90 g/mol, XLogP of 6.87, 23 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for docosanoic acid;ethane-1,2-diol;bis(2-sulfanylacetic acid) is sourced from PubChem (CID 159242732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).