3-(2-carboxyethylsulfanyl)propanoic acid;octadecane

C24H48O4S — CID 160878181

IUPAC3-(2-carboxyethylsulfanyl)propanoic acid;octadecane
SMILESCCCCCCCCCCCCCCCCCC.O=C(O)CCSCCC(=O)O
InChIInChI=1S/C18H38.C6H10O4S/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;7-5(8)1-3-11-4-2-6(9)10/h3-18H2,1-2H3;1-4H2,(H,7,8)(H,9,10)
InChIKeySMRHNPULTWSUAY-UHFFFAOYSA-N
MW432.71 g/mol
LogP7.94
Rot. Bonds21

About 3-(2-carboxyethylsulfanyl)propanoic acid;octadecane

3-(2-carboxyethylsulfanyl)propanoic acid;octadecane (PubChem CID 160878181) has the molecular formula C24H48O4S and a molecular weight of 432.71 g/mol. Its IUPAC name is 3-(2-carboxyethylsulfanyl)propanoic acid;octadecane.

Molecular Properties

Compound Name3-(2-carboxyethylsulfanyl)propanoic acid;octadecane
PubChem CID160878181
Molecular FormulaC24H48O4S
Molecular Weight432.71 g/mol
Exact Mass432.33
IUPAC Name3-(2-carboxyethylsulfanyl)propanoic acid;octadecane
SMILESCCCCCCCCCCCCCCCCCC.O=C(O)CCSCCC(=O)O
InChIInChI=1S/C18H38.C6H10O4S/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;7-5(8)1-3-11-4-2-6(9)10/h3-18H2,1-2H3;1-4H2,(H,7,8)(H,9,10)
InChIKeySMRHNPULTWSUAY-UHFFFAOYSA-N
XLogP7.94
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.71
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 131881076
CID 131881076
6-octadecylsulfanylhexanoic acid
CID 21260175
3-[3-(dodecylamino)propylsulfanyl]propanoic acid
CID 142462167
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-dodecylsulfanylpropanoic acid)
CID 158698532
3-(3-oxo-3-tetradecoxypropyl)sulfanylpropanoic acid
CID 54057979
3-(2-carboxyethylsulfanyl)propanoic acid;dodecyl octadecanoate
CID 159460444
bis(butanedioic acid);decane
CID 159628544
3-(3-butyl-3-methyloctyl)sulfanylpropanoic acid
CID 155140415
2-(2-carboxyethylsulfanylmethyl)-2-docosyltetracosanoic acid
CID 22593165
pentakis(decanoic acid);tetradecanoic acid
CID 173200297
(1,12-13C2)dodecanoic acid
CID 71308916
decanedioic acid;dodecane
CID 159822517

Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxyethylsulfanyl)propanoic acid;octadecane?
The IUPAC name of 3-(2-carboxyethylsulfanyl)propanoic acid;octadecane (CID 160878181) is 3-(2-carboxyethylsulfanyl)propanoic acid;octadecane.
What is the SMILES notation for 3-(2-carboxyethylsulfanyl)propanoic acid;octadecane?
The canonical SMILES for 3-(2-carboxyethylsulfanyl)propanoic acid;octadecane is CCCCCCCCCCCCCCCCCC.O=C(O)CCSCCC(=O)O.
What is the InChIKey of 3-(2-carboxyethylsulfanyl)propanoic acid;octadecane?
The InChIKey is SMRHNPULTWSUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38.C6H10O4S/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;7-5(8)1-3-11-4-2-6(9)10/h3-18H2,1-2H3;1-4H2,(H,7,8)(H,9,10).
What are the key properties of 3-(2-carboxyethylsulfanyl)propanoic acid;octadecane?
3-(2-carboxyethylsulfanyl)propanoic acid;octadecane has a molecular weight of 432.71 g/mol, XLogP of 7.94, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyethylsulfanyl)propanoic acid;octadecane is sourced from PubChem (CID 160878181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).