(Z)-3-hydroxy-2-icosyltritriacont-16-enoic acid

C53H104O3 — CID 138454167

IUPAC(Z)-3-hydroxy-2-icosyltritriacont-16-enoic acid
SMILESCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C53H104O3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-48-50-52(54)51(53(55)56)49-47-45-43-41-39-37-35-33-22-20-18-16-14-12-10-8-6-4-2/h28-29,51-52,54H,3-27,30-50H2,1-2H3,(H,55,56)/b29-28-
InChIKeyQZQWRJSFQAJVOZ-ZIADKAODSA-N
MW789.41 g/mol
LogP18.59
Rot. Bonds49

About (Z)-3-hydroxy-2-icosyltritriacont-16-enoic acid

(Z)-3-hydroxy-2-icosyltritriacont-16-enoic acid (PubChem CID 138454167) has the molecular formula C53H104O3 and a molecular weight of 789.41 g/mol. Its IUPAC name is (Z)-3-hydroxy-2-icosyltritriacont-16-enoic acid.

Molecular Properties

Compound Name(Z)-3-hydroxy-2-icosyltritriacont-16-enoic acid
PubChem CID138454167
Molecular FormulaC53H104O3
Molecular Weight789.41 g/mol
Exact Mass788.80
IUPAC Name(Z)-3-hydroxy-2-icosyltritriacont-16-enoic acid
SMILESCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C53H104O3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-48-50-52(54)51(53(55)56)49-47-45-43-41-39-37-35-33-22-20-18-16-14-12-10-8-6-4-2/h28-29,51-52,54H,3-27,30-50H2,1-2H3,(H,55,56)/b29-28-
InChIKeyQZQWRJSFQAJVOZ-ZIADKAODSA-N
XLogP18.59
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds49
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.41
LogP ≤ 518.59
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 (Z)-3-hydroxy-2-icosyltritriacont-16-enoic acid?
The IUPAC name of (Z)-3-hydroxy-2-icosyltritriacont-16-enoic acid (CID 138454167) is (Z)-3-hydroxy-2-icosyltritriacont-16-enoic acid.
What is the SMILES notation for (Z)-3-hydroxy-2-icosyltritriacont-16-enoic acid?
The canonical SMILES for (Z)-3-hydroxy-2-icosyltritriacont-16-enoic acid is CCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of (Z)-3-hydroxy-2-icosyltritriacont-16-enoic acid?
The InChIKey is QZQWRJSFQAJVOZ-ZIADKAODSA-N. The full InChI is InChI=1S/C53H104O3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-48-50-52(54)51(53(55)56)49-47-45-43-41-39-37-35-33-22-20-18-16-14-12-10-8-6-4-2/h28-29,51-52,54H,3-27,30-50H2,1-2H3,(H,55,56)/b29-28-.
What are the key properties of (Z)-3-hydroxy-2-icosyltritriacont-16-enoic acid?
(Z)-3-hydroxy-2-icosyltritriacont-16-enoic acid has a molecular weight of 789.41 g/mol, XLogP of 18.59, 49 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-hydroxy-2-icosyltritriacont-16-enoic acid is sourced from PubChem (CID 138454167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).