(E)-2-docosyl-3-hydroxy-39-nonadecan-2-yloxy-39-oxononatriacont-20-enoic acid

C80H156O5 — CID 45480554

IUPAC(E)-2-docosyl-3-hydroxy-39-nonadecan-2-yloxy-39-oxononatriacont-20-enoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)C(O)CCCCCCCCCCCCCCCC/C=C/CCCCCCCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C80H156O5/c1-4-6-8-10-12-14-16-18-20-21-22-38-41-45-49-53-57-61-65-69-73-77(80(83)84)78(81)74-70-66-62-58-54-50-46-42-39-36-34-32-30-28-26-24-23-25-27-29-31-33-35-37-40-43-47-51-55-59-63-67-71-75-79(82)85-76(3)72-68-64-60-56-52-48-44-19-17-15-13-11-9-7-5-2/h23-24,76-78,81H,4-22,25-75H2,1-3H3,(H,83,84)/b24-23+
InChIKeyGSDWNFKYFGGJJH-WCWDXBQESA-N
MW1198.12 g/mol
LogP27.88
Rot. Bonds75

About (E)-2-docosyl-3-hydroxy-39-nonadecan-2-yloxy-39-oxononatriacont-20-enoic acid

(E)-2-docosyl-3-hydroxy-39-nonadecan-2-yloxy-39-oxononatriacont-20-enoic acid (PubChem CID 45480554) has the molecular formula C80H156O5 and a molecular weight of 1198.12 g/mol. Its IUPAC name is (E)-2-docosyl-3-hydroxy-39-nonadecan-2-yloxy-39-oxononatriacont-20-enoic acid.

Molecular Properties

Compound Name(E)-2-docosyl-3-hydroxy-39-nonadecan-2-yloxy-39-oxononatriacont-20-enoic acid
PubChem CID45480554
Molecular FormulaC80H156O5
Molecular Weight1198.12 g/mol
Exact Mass1197.20
IUPAC Name(E)-2-docosyl-3-hydroxy-39-nonadecan-2-yloxy-39-oxononatriacont-20-enoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)C(O)CCCCCCCCCCCCCCCC/C=C/CCCCCCCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C80H156O5/c1-4-6-8-10-12-14-16-18-20-21-22-38-41-45-49-53-57-61-65-69-73-77(80(83)84)78(81)74-70-66-62-58-54-50-46-42-39-36-34-32-30-28-26-24-23-25-27-29-31-33-35-37-40-43-47-51-55-59-63-67-71-75-79(82)85-76(3)72-68-64-60-56-52-48-44-19-17-15-13-11-9-7-5-2/h23-24,76-78,81H,4-22,25-75H2,1-3H3,(H,83,84)/b24-23+
InChIKeyGSDWNFKYFGGJJH-WCWDXBQESA-N
XLogP27.88
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds75
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001198.12
LogP ≤ 527.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (E)-2-docosyl-3-hydroxy-39-nonadecan-2-yloxy-39-oxononatriacont-20-enoic acid?
The IUPAC name of (E)-2-docosyl-3-hydroxy-39-nonadecan-2-yloxy-39-oxononatriacont-20-enoic acid (CID 45480554) is (E)-2-docosyl-3-hydroxy-39-nonadecan-2-yloxy-39-oxononatriacont-20-enoic acid.
What is the SMILES notation for (E)-2-docosyl-3-hydroxy-39-nonadecan-2-yloxy-39-oxononatriacont-20-enoic acid?
The canonical SMILES for (E)-2-docosyl-3-hydroxy-39-nonadecan-2-yloxy-39-oxononatriacont-20-enoic acid is CCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)C(O)CCCCCCCCCCCCCCCC/C=C/CCCCCCCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCC.
What is the InChIKey of (E)-2-docosyl-3-hydroxy-39-nonadecan-2-yloxy-39-oxononatriacont-20-enoic acid?
The InChIKey is GSDWNFKYFGGJJH-WCWDXBQESA-N. The full InChI is InChI=1S/C80H156O5/c1-4-6-8-10-12-14-16-18-20-21-22-38-41-45-49-53-57-61-65-69-73-77(80(83)84)78(81)74-70-66-62-58-54-50-46-42-39-36-34-32-30-28-26-24-23-25-27-29-31-33-35-37-40-43-47-51-55-59-63-67-71-75-79(82)85-76(3)72-68-64-60-56-52-48-44-19-17-15-13-11-9-7-5-2/h23-24,76-78,81H,4-22,25-75H2,1-3H3,(H,83,84)/b24-23+.
What are the key properties of (E)-2-docosyl-3-hydroxy-39-nonadecan-2-yloxy-39-oxononatriacont-20-enoic acid?
(E)-2-docosyl-3-hydroxy-39-nonadecan-2-yloxy-39-oxononatriacont-20-enoic acid has a molecular weight of 1198.12 g/mol, XLogP of 27.88, 75 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-docosyl-3-hydroxy-39-nonadecan-2-yloxy-39-oxononatriacont-20-enoic acid is sourced from PubChem (CID 45480554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).