[2-(3-hexylnonanoyloxymethyl)-6-methylsulfonyloxyhexyl] 3-hexylundecanoate

C40H78O7S — CID 177093555

IUPAC[2-(3-hexylnonanoyloxymethyl)-6-methylsulfonyloxyhexyl] 3-hexylundecanoate
SMILESCCCCCCCCC(CCCCCC)CC(=O)OCC(CCCCOS(C)(=O)=O)COC(=O)CC(CCCCCC)CCCCCC
InChIInChI=1S/C40H78O7S/c1-6-10-14-18-19-23-29-37(28-22-17-13-9-4)33-40(42)46-35-38(30-24-25-31-47-48(5,43)44)34-45-39(41)32-36(26-20-15-11-7-2)27-21-16-12-8-3/h36-38H,6-35H2,1-5H3
InChIKeyUYWXVVUQTOBCIM-UHFFFAOYSA-N
MW703.12 g/mol
LogP11.51
Rot. Bonds36

About [2-(3-hexylnonanoyloxymethyl)-6-methylsulfonyloxyhexyl] 3-hexylundecanoate

[2-(3-hexylnonanoyloxymethyl)-6-methylsulfonyloxyhexyl] 3-hexylundecanoate (PubChem CID 177093555) has the molecular formula C40H78O7S and a molecular weight of 703.12 g/mol. Its IUPAC name is [2-(3-hexylnonanoyloxymethyl)-6-methylsulfonyloxyhexyl] 3-hexylundecanoate.

Molecular Properties

Compound Name[2-(3-hexylnonanoyloxymethyl)-6-methylsulfonyloxyhexyl] 3-hexylundecanoate
PubChem CID177093555
Molecular FormulaC40H78O7S
Molecular Weight703.12 g/mol
Exact Mass702.55
IUPAC Name[2-(3-hexylnonanoyloxymethyl)-6-methylsulfonyloxyhexyl] 3-hexylundecanoate
SMILESCCCCCCCCC(CCCCCC)CC(=O)OCC(CCCCOS(C)(=O)=O)COC(=O)CC(CCCCCC)CCCCCC
InChIInChI=1S/C40H78O7S/c1-6-10-14-18-19-23-29-37(28-22-17-13-9-4)33-40(42)46-35-38(30-24-25-31-47-48(5,43)44)34-45-39(41)32-36(26-20-15-11-7-2)27-21-16-12-8-3/h36-38H,6-35H2,1-5H3
InChIKeyUYWXVVUQTOBCIM-UHFFFAOYSA-N
XLogP11.51
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.12
LogP ≤ 511.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-(4-methylsulfonyloxybutyl)amino]octanoate
CID 135358355
2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(3-methylsulfonyloxypropyl)amino]hexanoate
CID 176870498
2-ethylhexyl 3-hexylundecanoate
CID 23148711
nonyl 3-butyloctadecanoate
CID 175017137
[(7R)-7-methyloctadecyl] methanesulfonate
CID 129382798
azane;octyl 3-octylundecanoate
CID 175071049
2-methylpropyl 3-dodecylheptadecanoate
CID 23148747
butyl 3-dodecylheptadecanoate
CID 23148765
3-heptylhexadecyl methanesulfonate
CID 20578420
methanesulfonic acid;2-tetradecyloctadecyl 2-aminoacetate
CID 175748375
2-octyldodecyl methanesulfonate
CID 19905964
octyl 2,6-bis(methylsulfonyloxy)hexanoate
CID 22111669

Frequently Asked Questions

What is the IUPAC name of [2-(3-hexylnonanoyloxymethyl)-6-methylsulfonyloxyhexyl] 3-hexylundecanoate?
The IUPAC name of [2-(3-hexylnonanoyloxymethyl)-6-methylsulfonyloxyhexyl] 3-hexylundecanoate (CID 177093555) is [2-(3-hexylnonanoyloxymethyl)-6-methylsulfonyloxyhexyl] 3-hexylundecanoate.
What is the SMILES notation for [2-(3-hexylnonanoyloxymethyl)-6-methylsulfonyloxyhexyl] 3-hexylundecanoate?
The canonical SMILES for [2-(3-hexylnonanoyloxymethyl)-6-methylsulfonyloxyhexyl] 3-hexylundecanoate is CCCCCCCCC(CCCCCC)CC(=O)OCC(CCCCOS(C)(=O)=O)COC(=O)CC(CCCCCC)CCCCCC.
What is the InChIKey of [2-(3-hexylnonanoyloxymethyl)-6-methylsulfonyloxyhexyl] 3-hexylundecanoate?
The InChIKey is UYWXVVUQTOBCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78O7S/c1-6-10-14-18-19-23-29-37(28-22-17-13-9-4)33-40(42)46-35-38(30-24-25-31-47-48(5,43)44)34-45-39(41)32-36(26-20-15-11-7-2)27-21-16-12-8-3/h36-38H,6-35H2,1-5H3.
What are the key properties of [2-(3-hexylnonanoyloxymethyl)-6-methylsulfonyloxyhexyl] 3-hexylundecanoate?
[2-(3-hexylnonanoyloxymethyl)-6-methylsulfonyloxyhexyl] 3-hexylundecanoate has a molecular weight of 703.12 g/mol, XLogP of 11.51, 36 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-hexylnonanoyloxymethyl)-6-methylsulfonyloxyhexyl] 3-hexylundecanoate is sourced from PubChem (CID 177093555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).