(2R,3R)-2-docosyl-3-hydroxytetracont-21-enoic acid

C62H122O3 — CID 91125272

IUPAC(2R,3R)-2-docosyl-3-hydroxytetracont-21-enoic acid
SMILESCCCCCCCCCCCCCCCCCCC=CCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C62H122O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-53-55-57-59-61(63)60(62(64)65)58-56-54-52-50-48-46-44-42-40-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,60-61,63H,3-30,33-59H2,1-2H3,(H,64,65)/t60-,61-/m1/s1
InChIKeyPYUWCXDOGJBCHQ-GTOSQJSUSA-N
MW915.65 g/mol
LogP22.10
Rot. Bonds58

About (2R,3R)-2-docosyl-3-hydroxytetracont-21-enoic acid

(2R,3R)-2-docosyl-3-hydroxytetracont-21-enoic acid (PubChem CID 91125272) has the molecular formula C62H122O3 and a molecular weight of 915.65 g/mol. Its IUPAC name is (2R,3R)-2-docosyl-3-hydroxytetracont-21-enoic acid.

Molecular Properties

Compound Name(2R,3R)-2-docosyl-3-hydroxytetracont-21-enoic acid
PubChem CID91125272
Molecular FormulaC62H122O3
Molecular Weight915.65 g/mol
Exact Mass914.94
IUPAC Name(2R,3R)-2-docosyl-3-hydroxytetracont-21-enoic acid
SMILESCCCCCCCCCCCCCCCCCCC=CCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C62H122O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-53-55-57-59-61(63)60(62(64)65)58-56-54-52-50-48-46-44-42-40-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,60-61,63H,3-30,33-59H2,1-2H3,(H,64,65)/t60-,61-/m1/s1
InChIKeyPYUWCXDOGJBCHQ-GTOSQJSUSA-N
XLogP22.10
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds58
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.65
LogP ≤ 522.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-docosyl-3-hydroxytetracont-21-enoic acid?
The IUPAC name of (2R,3R)-2-docosyl-3-hydroxytetracont-21-enoic acid (CID 91125272) is (2R,3R)-2-docosyl-3-hydroxytetracont-21-enoic acid.
What is the SMILES notation for (2R,3R)-2-docosyl-3-hydroxytetracont-21-enoic acid?
The canonical SMILES for (2R,3R)-2-docosyl-3-hydroxytetracont-21-enoic acid is CCCCCCCCCCCCCCCCCCC=CCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of (2R,3R)-2-docosyl-3-hydroxytetracont-21-enoic acid?
The InChIKey is PYUWCXDOGJBCHQ-GTOSQJSUSA-N. The full InChI is InChI=1S/C62H122O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-53-55-57-59-61(63)60(62(64)65)58-56-54-52-50-48-46-44-42-40-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,60-61,63H,3-30,33-59H2,1-2H3,(H,64,65)/t60-,61-/m1/s1.
What are the key properties of (2R,3R)-2-docosyl-3-hydroxytetracont-21-enoic acid?
(2R,3R)-2-docosyl-3-hydroxytetracont-21-enoic acid has a molecular weight of 915.65 g/mol, XLogP of 22.10, 58 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-docosyl-3-hydroxytetracont-21-enoic acid is sourced from PubChem (CID 91125272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).