2-docosyl-3-hydroxy-31-(3-icosan-2-yloxiran-2-yl)hentriacontanoic acid

C75H148O4 — CID 171118871

IUPAC2-docosyl-3-hydroxy-31-(3-icosan-2-yloxiran-2-yl)hentriacontanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC1OC1C(C)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C75H148O4/c1-4-6-8-10-12-14-16-18-20-22-23-32-35-39-43-47-51-55-59-63-67-71(75(77)78)72(76)68-64-60-56-52-48-44-40-36-33-30-28-26-24-25-27-29-31-34-37-41-45-49-53-57-61-65-69-73-74(79-73)70(3)66-62-58-54-50-46-42-38-21-19-17-15-13-11-9-7-5-2/h70-74,76H,4-69H2,1-3H3,(H,77,78)
InChIKeyTVVNGPXWNCBMJX-UHFFFAOYSA-N
MW1114.00 g/mol
LogP26.24
Rot. Bonds70

About 2-docosyl-3-hydroxy-31-(3-icosan-2-yloxiran-2-yl)hentriacontanoic acid

2-docosyl-3-hydroxy-31-(3-icosan-2-yloxiran-2-yl)hentriacontanoic acid (PubChem CID 171118871) has the molecular formula C75H148O4 and a molecular weight of 1114.00 g/mol. Its IUPAC name is 2-docosyl-3-hydroxy-31-(3-icosan-2-yloxiran-2-yl)hentriacontanoic acid.

Molecular Properties

Compound Name2-docosyl-3-hydroxy-31-(3-icosan-2-yloxiran-2-yl)hentriacontanoic acid
PubChem CID171118871
Molecular FormulaC75H148O4
Molecular Weight1114.00 g/mol
Exact Mass1113.14
IUPAC Name2-docosyl-3-hydroxy-31-(3-icosan-2-yloxiran-2-yl)hentriacontanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC1OC1C(C)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C75H148O4/c1-4-6-8-10-12-14-16-18-20-22-23-32-35-39-43-47-51-55-59-63-67-71(75(77)78)72(76)68-64-60-56-52-48-44-40-36-33-30-28-26-24-25-27-29-31-34-37-41-45-49-53-57-61-65-69-73-74(79-73)70(3)66-62-58-54-50-46-42-38-21-19-17-15-13-11-9-7-5-2/h70-74,76H,4-69H2,1-3H3,(H,77,78)
InChIKeyTVVNGPXWNCBMJX-UHFFFAOYSA-N
XLogP26.24
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds70
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001114.00
LogP ≤ 526.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-docosyl-3-hydroxy-31-(3-icosan-2-yloxiran-2-yl)hentriacontanoic acid with MolForge

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Launch Full Analysis

Related Compounds

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CID 58300520
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CID 91972226
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CID 175308967
2-(1-hydroxyethyl)nonanoic acid
CID 87790479
(2S,3S)-3-hydroxy-2-methyloctadecanoic acid
CID 101438178
3-hydroxy-46-methoxy-2-tetracosylheptatetracontanoic acid
CID 171118956
(Z)-2-docosyl-3-hydroxynonatriacont-18-enoic acid
CID 138454181
2-docosyl-3-hydroxy-33-methyl-32-oxohenpentacontanoic acid
CID 138454213
2-[14-(2-hexatriacont-15-enylcyclopropyl)-1-hydroxytetradecyl]hexacosanoic acid
CID 162821800
1-(3-hexyloxiran-2-yl)hexan-1-ol
CID 123301383

Frequently Asked Questions

What is the IUPAC name of 2-docosyl-3-hydroxy-31-(3-icosan-2-yloxiran-2-yl)hentriacontanoic acid?
The IUPAC name of 2-docosyl-3-hydroxy-31-(3-icosan-2-yloxiran-2-yl)hentriacontanoic acid (CID 171118871) is 2-docosyl-3-hydroxy-31-(3-icosan-2-yloxiran-2-yl)hentriacontanoic acid.
What is the SMILES notation for 2-docosyl-3-hydroxy-31-(3-icosan-2-yloxiran-2-yl)hentriacontanoic acid?
The canonical SMILES for 2-docosyl-3-hydroxy-31-(3-icosan-2-yloxiran-2-yl)hentriacontanoic acid is CCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC1OC1C(C)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-docosyl-3-hydroxy-31-(3-icosan-2-yloxiran-2-yl)hentriacontanoic acid?
The InChIKey is TVVNGPXWNCBMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H148O4/c1-4-6-8-10-12-14-16-18-20-22-23-32-35-39-43-47-51-55-59-63-67-71(75(77)78)72(76)68-64-60-56-52-48-44-40-36-33-30-28-26-24-25-27-29-31-34-37-41-45-49-53-57-61-65-69-73-74(79-73)70(3)66-62-58-54-50-46-42-38-21-19-17-15-13-11-9-7-5-2/h70-74,76H,4-69H2,1-3H3,(H,77,78).
What are the key properties of 2-docosyl-3-hydroxy-31-(3-icosan-2-yloxiran-2-yl)hentriacontanoic acid?
2-docosyl-3-hydroxy-31-(3-icosan-2-yloxiran-2-yl)hentriacontanoic acid has a molecular weight of 1114.00 g/mol, XLogP of 26.24, 70 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-docosyl-3-hydroxy-31-(3-icosan-2-yloxiran-2-yl)hentriacontanoic acid is sourced from PubChem (CID 171118871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).