hexadecyl 2-hexyl-3-methyl-2-sulfooxytridecanoate

C36H72O6S — CID 18955105

IUPAChexadecyl 2-hexyl-3-methyl-2-sulfooxytridecanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(CCCCCC)(OS(=O)(=O)O)C(C)CCCCCCCCCC
InChIInChI=1S/C36H72O6S/c1-5-8-11-14-16-18-19-20-21-22-23-25-27-30-33-41-35(37)36(42-43(38,39)40,32-29-13-10-7-3)34(4)31-28-26-24-17-15-12-9-6-2/h34H,5-33H2,1-4H3,(H,38,39,40)
InChIKeyYORAVRZTSXSLPX-UHFFFAOYSA-N
MW633.03 g/mol
LogP11.71
Rot. Bonds33

About hexadecyl 2-hexyl-3-methyl-2-sulfooxytridecanoate

hexadecyl 2-hexyl-3-methyl-2-sulfooxytridecanoate (PubChem CID 18955105) has the molecular formula C36H72O6S and a molecular weight of 633.03 g/mol. Its IUPAC name is hexadecyl 2-hexyl-3-methyl-2-sulfooxytridecanoate.

Molecular Properties

Compound Namehexadecyl 2-hexyl-3-methyl-2-sulfooxytridecanoate
PubChem CID18955105
Molecular FormulaC36H72O6S
Molecular Weight633.03 g/mol
Exact Mass632.50
IUPAC Namehexadecyl 2-hexyl-3-methyl-2-sulfooxytridecanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(CCCCCC)(OS(=O)(=O)O)C(C)CCCCCCCCCC
InChIInChI=1S/C36H72O6S/c1-5-8-11-14-16-18-19-20-21-22-23-25-27-30-33-41-35(37)36(42-43(38,39)40,32-29-13-10-7-3)34(4)31-28-26-24-17-15-12-9-6-2/h34H,5-33H2,1-4H3,(H,38,39,40)
InChIKeyYORAVRZTSXSLPX-UHFFFAOYSA-N
XLogP11.71
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.03
LogP ≤ 511.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

octyl 2,2-dioctyldecanoate
CID 90110447
hexyl 2,2-dihexyloctanoate
CID 90110386
tridecyl 2,2-di(tridecyl)hexadecanoate
CID 175533725
azane;hexyl 2,2-dihexyloctanoate
CID 90110385
2-hydroxyethyl 2,2-di(heptan-2-yl)undecanoate
CID 21275971
pentyl 11-amino-2,2,12-trimethyltridecanoate
CID 20518074
13-(2-hydroxypropyl)pentacosan-13-yl hydrogen sulfate
CID 141017860
19-(2-hydroxypropyl)heptatriacontan-19-yl hydrogen sulfate
CID 141017866
octyl 2-dodecyl-2-hydroxyoctadecanoate
CID 87083782
decyl 2-methyl-2-pentyltetradecanoate
CID 175595411
undecyl 2-methyl-2-nonyltridecanoate
CID 175595362
didecyl 3,12-didecyl-2,2,13,13-tetramethyltetradecanedioate
CID 140868250

Frequently Asked Questions

What is the IUPAC name of hexadecyl 2-hexyl-3-methyl-2-sulfooxytridecanoate?
The IUPAC name of hexadecyl 2-hexyl-3-methyl-2-sulfooxytridecanoate (CID 18955105) is hexadecyl 2-hexyl-3-methyl-2-sulfooxytridecanoate.
What is the SMILES notation for hexadecyl 2-hexyl-3-methyl-2-sulfooxytridecanoate?
The canonical SMILES for hexadecyl 2-hexyl-3-methyl-2-sulfooxytridecanoate is CCCCCCCCCCCCCCCCOC(=O)C(CCCCCC)(OS(=O)(=O)O)C(C)CCCCCCCCCC.
What is the InChIKey of hexadecyl 2-hexyl-3-methyl-2-sulfooxytridecanoate?
The InChIKey is YORAVRZTSXSLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H72O6S/c1-5-8-11-14-16-18-19-20-21-22-23-25-27-30-33-41-35(37)36(42-43(38,39)40,32-29-13-10-7-3)34(4)31-28-26-24-17-15-12-9-6-2/h34H,5-33H2,1-4H3,(H,38,39,40).
What are the key properties of hexadecyl 2-hexyl-3-methyl-2-sulfooxytridecanoate?
hexadecyl 2-hexyl-3-methyl-2-sulfooxytridecanoate has a molecular weight of 633.03 g/mol, XLogP of 11.71, 33 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2-hexyl-3-methyl-2-sulfooxytridecanoate is sourced from PubChem (CID 18955105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).