2-octyl-2-(2-octyl-3-pentadecyloxirane-2-carbonyl)octadecanoic acid

C52H100O4 — CID 166007611

IUPAC2-octyl-2-(2-octyl-3-pentadecyloxirane-2-carbonyl)octadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCC)(C(=O)O)C(=O)C1(CCCCCCCC)OC1CCCCCCCCCCCCCCC
InChIInChI=1S/C52H100O4/c1-5-9-13-17-21-23-25-27-29-31-33-35-38-42-46-51(50(54)55,45-41-37-19-15-11-7-3)49(53)52(47-43-39-20-16-12-8-4)48(56-52)44-40-36-34-32-30-28-26-24-22-18-14-10-6-2/h48H,5-47H2,1-4H3,(H,54,55)
InChIKeyVWFGJPUHJFUVRU-UHFFFAOYSA-N
MW789.37 g/mol
LogP17.62
Rot. Bonds46

About 2-octyl-2-(2-octyl-3-pentadecyloxirane-2-carbonyl)octadecanoic acid

2-octyl-2-(2-octyl-3-pentadecyloxirane-2-carbonyl)octadecanoic acid (PubChem CID 166007611) has the molecular formula C52H100O4 and a molecular weight of 789.37 g/mol. Its IUPAC name is 2-octyl-2-(2-octyl-3-pentadecyloxirane-2-carbonyl)octadecanoic acid.

Molecular Properties

Compound Name2-octyl-2-(2-octyl-3-pentadecyloxirane-2-carbonyl)octadecanoic acid
PubChem CID166007611
Molecular FormulaC52H100O4
Molecular Weight789.37 g/mol
Exact Mass788.76
IUPAC Name2-octyl-2-(2-octyl-3-pentadecyloxirane-2-carbonyl)octadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCC)(C(=O)O)C(=O)C1(CCCCCCCC)OC1CCCCCCCCCCCCCCC
InChIInChI=1S/C52H100O4/c1-5-9-13-17-21-23-25-27-29-31-33-35-38-42-46-51(50(54)55,45-41-37-19-15-11-7-3)49(53)52(47-43-39-20-16-12-8-4)48(56-52)44-40-36-34-32-30-28-26-24-22-18-14-10-6-2/h48H,5-47H2,1-4H3,(H,54,55)
InChIKeyVWFGJPUHJFUVRU-UHFFFAOYSA-N
XLogP17.62
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds46
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.37
LogP ≤ 517.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-3-pentadecyloxirane-2-carboxylic acid
CID 22078452
tert-butyl 2-hexyl-2-(3-octyl-4-pentyldioxetane-3-carbonyl)decanoate
CID 139615306
calcium;2-dodecyl-2-heptylpropanedioic acid;hydride
CID 174968518
magnesium;2-decyl-2-dodecylpropanedioic acid;hydride
CID 174968666
barium(2+);2-dodecyl-2-hexylpropanedioic acid;hydride
CID 174968898
2-hydroxy-3-nonyloxirane-2-carboxylic acid
CID 141294502
tridecane-1,3,3-tricarboxylic acid
CID 154094669
nonadecane-1,3,3-tricarboxylic acid
CID 19100519
2,3-dihexyl-2,3-dihydroxybutanedioic acid
CID 18506288
3-hexadecyloxirane-2,2-diol
CID 18949694
2,3-dihydroxy-2,3-dioctadecylbutanedioic acid
CID 87193003
(3-hexyl-2-methyloxiran-2-yl)methanol
CID 86024137

Frequently Asked Questions

What is the IUPAC name of 2-octyl-2-(2-octyl-3-pentadecyloxirane-2-carbonyl)octadecanoic acid?
The IUPAC name of 2-octyl-2-(2-octyl-3-pentadecyloxirane-2-carbonyl)octadecanoic acid (CID 166007611) is 2-octyl-2-(2-octyl-3-pentadecyloxirane-2-carbonyl)octadecanoic acid.
What is the SMILES notation for 2-octyl-2-(2-octyl-3-pentadecyloxirane-2-carbonyl)octadecanoic acid?
The canonical SMILES for 2-octyl-2-(2-octyl-3-pentadecyloxirane-2-carbonyl)octadecanoic acid is CCCCCCCCCCCCCCCCC(CCCCCCCC)(C(=O)O)C(=O)C1(CCCCCCCC)OC1CCCCCCCCCCCCCCC.
What is the InChIKey of 2-octyl-2-(2-octyl-3-pentadecyloxirane-2-carbonyl)octadecanoic acid?
The InChIKey is VWFGJPUHJFUVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H100O4/c1-5-9-13-17-21-23-25-27-29-31-33-35-38-42-46-51(50(54)55,45-41-37-19-15-11-7-3)49(53)52(47-43-39-20-16-12-8-4)48(56-52)44-40-36-34-32-30-28-26-24-22-18-14-10-6-2/h48H,5-47H2,1-4H3,(H,54,55).
What are the key properties of 2-octyl-2-(2-octyl-3-pentadecyloxirane-2-carbonyl)octadecanoic acid?
2-octyl-2-(2-octyl-3-pentadecyloxirane-2-carbonyl)octadecanoic acid has a molecular weight of 789.37 g/mol, XLogP of 17.62, 46 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-2-(2-octyl-3-pentadecyloxirane-2-carbonyl)octadecanoic acid is sourced from PubChem (CID 166007611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).