(Z)-2-docosyl-3-hydroxytetratriacont-16-enoic acid

C56H110O3 — CID 138454170

IUPAC(Z)-2-docosyl-3-hydroxytetratriacont-16-enoic acid
SMILESCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C56H110O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-49-51-53-55(57)54(56(58)59)52-50-48-46-44-42-40-38-36-34-24-22-20-18-16-14-12-10-8-6-4-2/h30-31,54-55,57H,3-29,32-53H2,1-2H3,(H,58,59)/b31-30-
InChIKeyZVEGUVJUILUDOX-KTMFPKCZSA-N
MW831.49 g/mol
LogP19.76
Rot. Bonds52

About (Z)-2-docosyl-3-hydroxytetratriacont-16-enoic acid

(Z)-2-docosyl-3-hydroxytetratriacont-16-enoic acid (PubChem CID 138454170) has the molecular formula C56H110O3 and a molecular weight of 831.49 g/mol. Its IUPAC name is (Z)-2-docosyl-3-hydroxytetratriacont-16-enoic acid.

Molecular Properties

Compound Name(Z)-2-docosyl-3-hydroxytetratriacont-16-enoic acid
PubChem CID138454170
Molecular FormulaC56H110O3
Molecular Weight831.49 g/mol
Exact Mass830.85
IUPAC Name(Z)-2-docosyl-3-hydroxytetratriacont-16-enoic acid
SMILESCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C56H110O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-49-51-53-55(57)54(56(58)59)52-50-48-46-44-42-40-38-36-34-24-22-20-18-16-14-12-10-8-6-4-2/h30-31,54-55,57H,3-29,32-53H2,1-2H3,(H,58,59)/b31-30-
InChIKeyZVEGUVJUILUDOX-KTMFPKCZSA-N
XLogP19.76
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds52
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.49
LogP ≤ 519.76
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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Related Compounds

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Ebelactone A
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Frequently Asked Questions

What is the IUPAC name of (Z)-2-docosyl-3-hydroxytetratriacont-16-enoic acid?
The IUPAC name of (Z)-2-docosyl-3-hydroxytetratriacont-16-enoic acid (CID 138454170) is (Z)-2-docosyl-3-hydroxytetratriacont-16-enoic acid.
What is the SMILES notation for (Z)-2-docosyl-3-hydroxytetratriacont-16-enoic acid?
The canonical SMILES for (Z)-2-docosyl-3-hydroxytetratriacont-16-enoic acid is CCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of (Z)-2-docosyl-3-hydroxytetratriacont-16-enoic acid?
The InChIKey is ZVEGUVJUILUDOX-KTMFPKCZSA-N. The full InChI is InChI=1S/C56H110O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-49-51-53-55(57)54(56(58)59)52-50-48-46-44-42-40-38-36-34-24-22-20-18-16-14-12-10-8-6-4-2/h30-31,54-55,57H,3-29,32-53H2,1-2H3,(H,58,59)/b31-30-.
What are the key properties of (Z)-2-docosyl-3-hydroxytetratriacont-16-enoic acid?
(Z)-2-docosyl-3-hydroxytetratriacont-16-enoic acid has a molecular weight of 831.49 g/mol, XLogP of 19.76, 52 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-docosyl-3-hydroxytetratriacont-16-enoic acid is sourced from PubChem (CID 138454170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).