octyl 2-hydroxy-4-octylsulfanyl-4-oxobutanoate

C20H38O4S — CID 88605725

IUPACoctyl 2-hydroxy-4-octylsulfanyl-4-oxobutanoate
SMILESCCCCCCCCOC(=O)C(O)CC(=O)SCCCCCCCC
InChIInChI=1S/C20H38O4S/c1-3-5-7-9-11-13-15-24-20(23)18(21)17-19(22)25-16-14-12-10-8-6-4-2/h18,21H,3-17H2,1-2H3
InChIKeyDKLZGAPKNXQIBJ-UHFFFAOYSA-N
MW374.59 g/mol
LogP5.26
Rot. Bonds17

About octyl 2-hydroxy-4-octylsulfanyl-4-oxobutanoate

octyl 2-hydroxy-4-octylsulfanyl-4-oxobutanoate (PubChem CID 88605725) has the molecular formula C20H38O4S and a molecular weight of 374.59 g/mol. Its IUPAC name is octyl 2-hydroxy-4-octylsulfanyl-4-oxobutanoate.

Molecular Properties

Compound Nameoctyl 2-hydroxy-4-octylsulfanyl-4-oxobutanoate
PubChem CID88605725
Molecular FormulaC20H38O4S
Molecular Weight374.59 g/mol
Exact Mass374.25
IUPAC Nameoctyl 2-hydroxy-4-octylsulfanyl-4-oxobutanoate
SMILESCCCCCCCCOC(=O)C(O)CC(=O)SCCCCCCCC
InChIInChI=1S/C20H38O4S/c1-3-5-7-9-11-13-15-24-20(23)18(21)17-19(22)25-16-14-12-10-8-6-4-2/h18,21H,3-17H2,1-2H3
InChIKeyDKLZGAPKNXQIBJ-UHFFFAOYSA-N
XLogP5.26
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.59
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-4-icosoxy-4-oxobutanoic acid
CID 150309299
octadecyl 2-hydroxydocosanoate
CID 22753830
octacosyl 2-hydroxyoctadecanoate
CID 152554946
tetradecyl 2,3-dihydroxypropanoate
CID 23624049
tridecyl 2,3-dihydroxypropanoate
CID 141488973
hexyl 2-hydroxyhexanoate;hydrochloride
CID 174906603
1-O-ethyl 4-O-octyl 2-hydroxybutanedioate
CID 87357660
didodecyl (2S,3S)-2,3-dihydroxybutanedioate
CID 95239962
dihexyl 2,3-dihydroxybutanedioate
CID 13021195
5-hydroxyoctacosyl 2-hydroxyoctadecanoate
CID 160811798
8-hydroxyoctyl 2-hydroxyoctadecanoate
CID 88959227
4-dodecylsulfanylcarbothioylsulfanylbutyl propanoate
CID 141375827

Frequently Asked Questions

What is the IUPAC name of octyl 2-hydroxy-4-octylsulfanyl-4-oxobutanoate?
The IUPAC name of octyl 2-hydroxy-4-octylsulfanyl-4-oxobutanoate (CID 88605725) is octyl 2-hydroxy-4-octylsulfanyl-4-oxobutanoate.
What is the SMILES notation for octyl 2-hydroxy-4-octylsulfanyl-4-oxobutanoate?
The canonical SMILES for octyl 2-hydroxy-4-octylsulfanyl-4-oxobutanoate is CCCCCCCCOC(=O)C(O)CC(=O)SCCCCCCCC.
What is the InChIKey of octyl 2-hydroxy-4-octylsulfanyl-4-oxobutanoate?
The InChIKey is DKLZGAPKNXQIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4S/c1-3-5-7-9-11-13-15-24-20(23)18(21)17-19(22)25-16-14-12-10-8-6-4-2/h18,21H,3-17H2,1-2H3.
What are the key properties of octyl 2-hydroxy-4-octylsulfanyl-4-oxobutanoate?
octyl 2-hydroxy-4-octylsulfanyl-4-oxobutanoate has a molecular weight of 374.59 g/mol, XLogP of 5.26, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-hydroxy-4-octylsulfanyl-4-oxobutanoate is sourced from PubChem (CID 88605725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).