3-hydroxy-4-octadecoxy-4-sulfanylidenebutanoic acid

C22H42O4S — CID 88605693

IUPAC3-hydroxy-4-octadecoxy-4-sulfanylidenebutanoic acid
SMILESCCCCCCCCCCCCCCCCCCOC(=S)C(O)CC(=O)O
InChIInChI=1S/C22H42O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-22(27)20(23)19-21(24)25/h20,23H,2-19H2,1H3,(H,24,25)
InChIKeyLHXHQXNIDGPLTD-UHFFFAOYSA-N
MW402.64 g/mol
LogP6.43
Rot. Bonds20

About 3-hydroxy-4-octadecoxy-4-sulfanylidenebutanoic acid

3-hydroxy-4-octadecoxy-4-sulfanylidenebutanoic acid (PubChem CID 88605693) has the molecular formula C22H42O4S and a molecular weight of 402.64 g/mol. Its IUPAC name is 3-hydroxy-4-octadecoxy-4-sulfanylidenebutanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-octadecoxy-4-sulfanylidenebutanoic acid
PubChem CID88605693
Molecular FormulaC22H42O4S
Molecular Weight402.64 g/mol
Exact Mass402.28
IUPAC Name3-hydroxy-4-octadecoxy-4-sulfanylidenebutanoic acid
SMILESCCCCCCCCCCCCCCCCCCOC(=S)C(O)CC(=O)O
InChIInChI=1S/C22H42O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-22(27)20(23)19-21(24)25/h20,23H,2-19H2,1H3,(H,24,25)
InChIKeyLHXHQXNIDGPLTD-UHFFFAOYSA-N
XLogP6.43
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.64
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-3-hydroxy-4-sulfanylidenebutanoic acid
CID 88519335
3-hydroxy-4-icosoxy-4-oxobutanoic acid
CID 150309299
3-octadecoxycarbothioylpentanedioic acid
CID 156772068
O-dodecyl 2-hydroxypropanethioate
CID 88776030
3-decoxycarbonyl-4-methylpentanoic acid
CID 134555211
1-O-ethyl 4-O-octyl 2-hydroxybutanedioate
CID 87357660
(3S)-4-dodecoxy-3-(dodecylamino)-4-oxobutanoic acid
CID 138521163
octadecyl 2-hydroxydocosanoate
CID 22753830
octacosyl 2-hydroxyoctadecanoate
CID 152554946
octyl propanoate;propanoic acid
CID 87090257
3-bromo-4-oxo-4-pentoxybutanoic acid
CID 59549468
4-octoxy-4-sulfanylidenebutanoic acid
CID 140981961

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-octadecoxy-4-sulfanylidenebutanoic acid?
The IUPAC name of 3-hydroxy-4-octadecoxy-4-sulfanylidenebutanoic acid (CID 88605693) is 3-hydroxy-4-octadecoxy-4-sulfanylidenebutanoic acid.
What is the SMILES notation for 3-hydroxy-4-octadecoxy-4-sulfanylidenebutanoic acid?
The canonical SMILES for 3-hydroxy-4-octadecoxy-4-sulfanylidenebutanoic acid is CCCCCCCCCCCCCCCCCCOC(=S)C(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-4-octadecoxy-4-sulfanylidenebutanoic acid?
The InChIKey is LHXHQXNIDGPLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-22(27)20(23)19-21(24)25/h20,23H,2-19H2,1H3,(H,24,25).
What are the key properties of 3-hydroxy-4-octadecoxy-4-sulfanylidenebutanoic acid?
3-hydroxy-4-octadecoxy-4-sulfanylidenebutanoic acid has a molecular weight of 402.64 g/mol, XLogP of 6.43, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-octadecoxy-4-sulfanylidenebutanoic acid is sourced from PubChem (CID 88605693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).