2-(2-hexadecanoyloxy-2-oxoethyl)sulfanylicosanoic acid

C38H72O5S — CID 174999427

IUPAC2-(2-hexadecanoyloxy-2-oxoethyl)sulfanylicosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(SCC(=O)OC(=O)CCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C38H72O5S/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-32-35(38(41)42)44-34-37(40)43-36(39)33-31-29-27-25-23-20-16-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H,41,42)
InChIKeyGINVCYSCBMJJRA-UHFFFAOYSA-N
MW641.06 g/mol
LogP12.38
Rot. Bonds35

About 2-(2-hexadecanoyloxy-2-oxoethyl)sulfanylicosanoic acid

2-(2-hexadecanoyloxy-2-oxoethyl)sulfanylicosanoic acid (PubChem CID 174999427) has the molecular formula C38H72O5S and a molecular weight of 641.06 g/mol. Its IUPAC name is 2-(2-hexadecanoyloxy-2-oxoethyl)sulfanylicosanoic acid.

Molecular Properties

Compound Name2-(2-hexadecanoyloxy-2-oxoethyl)sulfanylicosanoic acid
PubChem CID174999427
Molecular FormulaC38H72O5S
Molecular Weight641.06 g/mol
Exact Mass640.51
IUPAC Name2-(2-hexadecanoyloxy-2-oxoethyl)sulfanylicosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(SCC(=O)OC(=O)CCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C38H72O5S/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-32-35(38(41)42)44-34-37(40)43-36(39)33-31-29-27-25-23-20-16-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H,41,42)
InChIKeyGINVCYSCBMJJRA-UHFFFAOYSA-N
XLogP12.38
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.06
LogP ≤ 512.38
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

octadecanoyl 18-octyltriacontanoate
CID 87077721
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
pentadecanoyl hexadecanoate
CID 87499774
ditetradecanoyl hexanedioate
CID 175560209
henicosanoyl docosanoate
CID 175302110
decanoyl 7-hydroxyoctacosanoate
CID 91199944
dodecanoyl 16-methylheptadecanoate
CID 141056347
10-hydroxyhexadecanoyl 12-hydroxydocosanoate
CID 174632216
dodecanoyl 12-hydroxyoctadecanoate
CID 88699901
hexadecanoyl 9-hydroxyheptadecanoate
CID 150036681
acetic acid;octadecanoyl octadecanoate
CID 174501345

Frequently Asked Questions

What is the IUPAC name of 2-(2-hexadecanoyloxy-2-oxoethyl)sulfanylicosanoic acid?
The IUPAC name of 2-(2-hexadecanoyloxy-2-oxoethyl)sulfanylicosanoic acid (CID 174999427) is 2-(2-hexadecanoyloxy-2-oxoethyl)sulfanylicosanoic acid.
What is the SMILES notation for 2-(2-hexadecanoyloxy-2-oxoethyl)sulfanylicosanoic acid?
The canonical SMILES for 2-(2-hexadecanoyloxy-2-oxoethyl)sulfanylicosanoic acid is CCCCCCCCCCCCCCCCCCC(SCC(=O)OC(=O)CCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2-(2-hexadecanoyloxy-2-oxoethyl)sulfanylicosanoic acid?
The InChIKey is GINVCYSCBMJJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H72O5S/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-32-35(38(41)42)44-34-37(40)43-36(39)33-31-29-27-25-23-20-16-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H,41,42).
What are the key properties of 2-(2-hexadecanoyloxy-2-oxoethyl)sulfanylicosanoic acid?
2-(2-hexadecanoyloxy-2-oxoethyl)sulfanylicosanoic acid has a molecular weight of 641.06 g/mol, XLogP of 12.38, 35 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hexadecanoyloxy-2-oxoethyl)sulfanylicosanoic acid is sourced from PubChem (CID 174999427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).