2-octadecylsulfanylpropanoyl dodecanoate;propanoic acid

C36H70O5S — CID 174431095

IUPAC2-octadecylsulfanylpropanoyl dodecanoate;propanoic acid
SMILESCCC(=O)O.CCCCCCCCCCCCCCCCCCSC(C)C(=O)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C33H64O3S.C3H6O2/c1-4-6-8-10-12-14-15-16-17-18-19-20-22-24-26-28-30-37-31(3)33(35)36-32(34)29-27-25-23-21-13-11-9-7-5-2;1-2-3(4)5/h31H,4-30H2,1-3H3;2H2,1H3,(H,4,5)
InChIKeyPEQKNZFXWKJSAC-UHFFFAOYSA-N
MW615.02 g/mol
LogP11.84
Rot. Bonds30

About 2-octadecylsulfanylpropanoyl dodecanoate;propanoic acid

2-octadecylsulfanylpropanoyl dodecanoate;propanoic acid (PubChem CID 174431095) has the molecular formula C36H70O5S and a molecular weight of 615.02 g/mol. Its IUPAC name is 2-octadecylsulfanylpropanoyl dodecanoate;propanoic acid.

Molecular Properties

Compound Name2-octadecylsulfanylpropanoyl dodecanoate;propanoic acid
PubChem CID174431095
Molecular FormulaC36H70O5S
Molecular Weight615.02 g/mol
Exact Mass614.49
IUPAC Name2-octadecylsulfanylpropanoyl dodecanoate;propanoic acid
SMILESCCC(=O)O.CCCCCCCCCCCCCCCCCCSC(C)C(=O)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C33H64O3S.C3H6O2/c1-4-6-8-10-12-14-15-16-17-18-19-20-22-24-26-28-30-37-31(3)33(35)36-32(34)29-27-25-23-21-13-11-9-7-5-2;1-2-3(4)5/h31H,4-30H2,1-3H3;2H2,1H3,(H,4,5)
InChIKeyPEQKNZFXWKJSAC-UHFFFAOYSA-N
XLogP11.84
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.02
LogP ≤ 511.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

CID 172853270
CID 172853270
[(2S)-2-aminopropanoyl] undecanoate
CID 90134834
2-hydroxypropanoyl dodecanoate;zinc
CID 174374656
2-hydroxypropanoyl octadecanoate;hydrate
CID 172849458
CID 172741871
CID 172741871
CID 175702847
CID 175702847
CID 87243127
CID 87243127
3-amino-4-decanoyloxy-4-oxobutanoic acid
CID 87121453
9-decanoyloxy-9-oxononanoic acid
CID 170637743
8-dodecanoyloxy-8-oxooctanoic acid
CID 175147193
2-dotriacontylsulfanylpropanoic acid
CID 175148208
2-amino-3-dodecanoyloxy-3-oxopropanoic acid
CID 135353047

Frequently Asked Questions

What is the IUPAC name of 2-octadecylsulfanylpropanoyl dodecanoate;propanoic acid?
The IUPAC name of 2-octadecylsulfanylpropanoyl dodecanoate;propanoic acid (CID 174431095) is 2-octadecylsulfanylpropanoyl dodecanoate;propanoic acid.
What is the SMILES notation for 2-octadecylsulfanylpropanoyl dodecanoate;propanoic acid?
The canonical SMILES for 2-octadecylsulfanylpropanoyl dodecanoate;propanoic acid is CCC(=O)O.CCCCCCCCCCCCCCCCCCSC(C)C(=O)OC(=O)CCCCCCCCCCC.
What is the InChIKey of 2-octadecylsulfanylpropanoyl dodecanoate;propanoic acid?
The InChIKey is PEQKNZFXWKJSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H64O3S.C3H6O2/c1-4-6-8-10-12-14-15-16-17-18-19-20-22-24-26-28-30-37-31(3)33(35)36-32(34)29-27-25-23-21-13-11-9-7-5-2;1-2-3(4)5/h31H,4-30H2,1-3H3;2H2,1H3,(H,4,5).
What are the key properties of 2-octadecylsulfanylpropanoyl dodecanoate;propanoic acid?
2-octadecylsulfanylpropanoyl dodecanoate;propanoic acid has a molecular weight of 615.02 g/mol, XLogP of 11.84, 30 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octadecylsulfanylpropanoyl dodecanoate;propanoic acid is sourced from PubChem (CID 174431095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).