3-[3-(1-dodecanoyloxy-3-hydroxypropan-2-yl)oxy-3-oxopropyl]sulfanylpropanoic acid

C21H38O7S — CID 54548485

IUPAC3-[3-(1-dodecanoyloxy-3-hydroxypropan-2-yl)oxy-3-oxopropyl]sulfanylpropanoic acid
SMILESCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCSCCC(=O)O
InChIInChI=1S/C21H38O7S/c1-2-3-4-5-6-7-8-9-10-11-20(25)27-17-18(16-22)28-21(26)13-15-29-14-12-19(23)24/h18,22H,2-17H2,1H3,(H,23,24)
InChIKeyZIFYCSZWFNRYSH-UHFFFAOYSA-N
MW434.60 g/mol
LogP3.95
Rot. Bonds20

About 3-[3-(1-dodecanoyloxy-3-hydroxypropan-2-yl)oxy-3-oxopropyl]sulfanylpropanoic acid

3-[3-(1-dodecanoyloxy-3-hydroxypropan-2-yl)oxy-3-oxopropyl]sulfanylpropanoic acid (PubChem CID 54548485) has the molecular formula C21H38O7S and a molecular weight of 434.60 g/mol. Its IUPAC name is 3-[3-(1-dodecanoyloxy-3-hydroxypropan-2-yl)oxy-3-oxopropyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[3-(1-dodecanoyloxy-3-hydroxypropan-2-yl)oxy-3-oxopropyl]sulfanylpropanoic acid
PubChem CID54548485
Molecular FormulaC21H38O7S
Molecular Weight434.60 g/mol
Exact Mass434.23
IUPAC Name3-[3-(1-dodecanoyloxy-3-hydroxypropan-2-yl)oxy-3-oxopropyl]sulfanylpropanoic acid
SMILESCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCSCCC(=O)O
InChIInChI=1S/C21H38O7S/c1-2-3-4-5-6-7-8-9-10-11-20(25)27-17-18(16-22)28-21(26)13-15-29-14-12-19(23)24/h18,22H,2-17H2,1H3,(H,23,24)
InChIKeyZIFYCSZWFNRYSH-UHFFFAOYSA-N
XLogP3.95
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.60
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

12-Hydroxy-8-(2-hydroxyethylsulfanyl)heptadecanoic acid
CID 21317536
8-Methylthio-12-hydroxyheptadecanoic acid
CID 21317582
S-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] dodecanethioate
CID 44588455
Thiocladospolide A
CID 139053060
Thiocladospolide H
CID 156582697
methyl (2S)-2-hydroxy-3-[[(4R,12R)-12-methyl-2-oxo-oxacyclododec-4-yl]sulfanyl]propanoate
CID 172458345
methyl (2S)-2-hydroxy-3-[[(4S,5S,12R)-5-hydroxy-12-methyl-2-oxo-oxacyclododec-4-yl]sulfanyl]propanoate
CID 172468394
O-octanoyl-thioglycerol
CID 129725931
4-(Methylthio)-2-(palmitoyloxy)butanoic acid
CID 129854609
ethyl 5-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]pentanoate
CID 16070981
10-Hydroxy-11-athylmercapto-undecansauremethylester
CID 129628296
2-(Palmitoyloxy)-1-[(palmitoylsulfanyl)methyl]ethyl palmitate
CID 129689646

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-dodecanoyloxy-3-hydroxypropan-2-yl)oxy-3-oxopropyl]sulfanylpropanoic acid?
The IUPAC name of 3-[3-(1-dodecanoyloxy-3-hydroxypropan-2-yl)oxy-3-oxopropyl]sulfanylpropanoic acid (CID 54548485) is 3-[3-(1-dodecanoyloxy-3-hydroxypropan-2-yl)oxy-3-oxopropyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[3-(1-dodecanoyloxy-3-hydroxypropan-2-yl)oxy-3-oxopropyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[3-(1-dodecanoyloxy-3-hydroxypropan-2-yl)oxy-3-oxopropyl]sulfanylpropanoic acid is CCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCSCCC(=O)O.
What is the InChIKey of 3-[3-(1-dodecanoyloxy-3-hydroxypropan-2-yl)oxy-3-oxopropyl]sulfanylpropanoic acid?
The InChIKey is ZIFYCSZWFNRYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O7S/c1-2-3-4-5-6-7-8-9-10-11-20(25)27-17-18(16-22)28-21(26)13-15-29-14-12-19(23)24/h18,22H,2-17H2,1H3,(H,23,24).
What are the key properties of 3-[3-(1-dodecanoyloxy-3-hydroxypropan-2-yl)oxy-3-oxopropyl]sulfanylpropanoic acid?
3-[3-(1-dodecanoyloxy-3-hydroxypropan-2-yl)oxy-3-oxopropyl]sulfanylpropanoic acid has a molecular weight of 434.60 g/mol, XLogP of 3.95, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-dodecanoyloxy-3-hydroxypropan-2-yl)oxy-3-oxopropyl]sulfanylpropanoic acid is sourced from PubChem (CID 54548485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).