tridecyl 2-(1-oxo-1-tridecoxypropan-2-yl)sulfanylpropanoate

C32H62O4S — CID 14454729

IUPACtridecyl 2-(1-oxo-1-tridecoxypropan-2-yl)sulfanylpropanoate
SMILESCCCCCCCCCCCCCOC(=O)C(C)SC(C)C(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C32H62O4S/c1-5-7-9-11-13-15-17-19-21-23-25-27-35-31(33)29(3)37-30(4)32(34)36-28-26-24-22-20-18-16-14-12-10-8-6-2/h29-30H,5-28H2,1-4H3
InChIKeyZGIQCXMPKRPOOB-UHFFFAOYSA-N
MW542.91 g/mol
LogP10.20
Rot. Bonds28

About tridecyl 2-(1-oxo-1-tridecoxypropan-2-yl)sulfanylpropanoate

tridecyl 2-(1-oxo-1-tridecoxypropan-2-yl)sulfanylpropanoate (PubChem CID 14454729) has the molecular formula C32H62O4S and a molecular weight of 542.91 g/mol. Its IUPAC name is tridecyl 2-(1-oxo-1-tridecoxypropan-2-yl)sulfanylpropanoate.

Molecular Properties

Compound Nametridecyl 2-(1-oxo-1-tridecoxypropan-2-yl)sulfanylpropanoate
PubChem CID14454729
Molecular FormulaC32H62O4S
Molecular Weight542.91 g/mol
Exact Mass542.44
IUPAC Nametridecyl 2-(1-oxo-1-tridecoxypropan-2-yl)sulfanylpropanoate
SMILESCCCCCCCCCCCCCOC(=O)C(C)SC(C)C(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C32H62O4S/c1-5-7-9-11-13-15-17-19-21-23-25-27-35-31(33)29(3)37-30(4)32(34)36-28-26-24-22-20-18-16-14-12-10-8-6-2/h29-30H,5-28H2,1-4H3
InChIKeyZGIQCXMPKRPOOB-UHFFFAOYSA-N
XLogP10.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.91
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium;dodecyl 2-(1-dodecoxy-1-oxopropan-2-yl)sulfanylpropanoate;hydride
CID 173301943
2,2-bis(hydroxymethyl)propane-1,3-diol;2-(1-hexoxy-1-oxopropan-2-yl)sulfanylpropanoate
CID 23332091
dodecyl (2R)-2-aminopropanoate;hydrochloride
CID 156902416
heptyl 2-aminopropanoate
CID 14657662
heptadecyl (2S)-2-aminopropanoate
CID 122384608
heptadecyl 2-(1-heptadecoxy-1-oxobutan-2-yl)sulfanylbutanoate
CID 155386637
nonyl 2-(1-nonoxy-1-oxobutan-2-yl)sulfanylbutanoate
CID 155386624
octadecyl 2-ethoxycarbothioylsulfanylpropanoate
CID 154612071
nonyl 2-chloropropanoate
CID 527519
octadecyl 2-hydroxypropanoate;zinc
CID 174699116
tridecyl 2-(1-oxo-1-tridecoxypentan-2-yl)sulfanylpentanoate
CID 134207786
didodecyl (2S,3S)-2,3-dihydroxybutanedioate
CID 95239962

Frequently Asked Questions

What is the IUPAC name of tridecyl 2-(1-oxo-1-tridecoxypropan-2-yl)sulfanylpropanoate?
The IUPAC name of tridecyl 2-(1-oxo-1-tridecoxypropan-2-yl)sulfanylpropanoate (CID 14454729) is tridecyl 2-(1-oxo-1-tridecoxypropan-2-yl)sulfanylpropanoate.
What is the SMILES notation for tridecyl 2-(1-oxo-1-tridecoxypropan-2-yl)sulfanylpropanoate?
The canonical SMILES for tridecyl 2-(1-oxo-1-tridecoxypropan-2-yl)sulfanylpropanoate is CCCCCCCCCCCCCOC(=O)C(C)SC(C)C(=O)OCCCCCCCCCCCCC.
What is the InChIKey of tridecyl 2-(1-oxo-1-tridecoxypropan-2-yl)sulfanylpropanoate?
The InChIKey is ZGIQCXMPKRPOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62O4S/c1-5-7-9-11-13-15-17-19-21-23-25-27-35-31(33)29(3)37-30(4)32(34)36-28-26-24-22-20-18-16-14-12-10-8-6-2/h29-30H,5-28H2,1-4H3.
What are the key properties of tridecyl 2-(1-oxo-1-tridecoxypropan-2-yl)sulfanylpropanoate?
tridecyl 2-(1-oxo-1-tridecoxypropan-2-yl)sulfanylpropanoate has a molecular weight of 542.91 g/mol, XLogP of 10.20, 28 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl 2-(1-oxo-1-tridecoxypropan-2-yl)sulfanylpropanoate is sourced from PubChem (CID 14454729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).