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

C58H114O3 — CID 138454171

IUPAC(Z)-2-docosyl-3-hydroxyhexatriacont-16-enoic acid
SMILESCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C58H114O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-53-55-57(59)56(58(60)61)54-52-50-48-46-44-42-40-38-36-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,56-57,59H,3-31,34-55H2,1-2H3,(H,60,61)/b33-32-
InChIKeyWZYRBWLVWSDTCX-KARKAFJISA-N
MW859.55 g/mol
LogP20.54
Rot. Bonds54

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

(Z)-2-docosyl-3-hydroxyhexatriacont-16-enoic acid (PubChem CID 138454171) has the molecular formula C58H114O3 and a molecular weight of 859.55 g/mol. Its IUPAC name is (Z)-2-docosyl-3-hydroxyhexatriacont-16-enoic acid.

Molecular Properties

Compound Name(Z)-2-docosyl-3-hydroxyhexatriacont-16-enoic acid
PubChem CID138454171
Molecular FormulaC58H114O3
Molecular Weight859.55 g/mol
Exact Mass858.88
IUPAC Name(Z)-2-docosyl-3-hydroxyhexatriacont-16-enoic acid
SMILESCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C58H114O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-53-55-57(59)56(58(60)61)54-52-50-48-46-44-42-40-38-36-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,56-57,59H,3-31,34-55H2,1-2H3,(H,60,61)/b33-32-
InChIKeyWZYRBWLVWSDTCX-KARKAFJISA-N
XLogP20.54
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds54
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.55
LogP ≤ 520.54
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)-2-docosyl-3-hydroxyhexatriacont-16-enoic acid?
The IUPAC name of (Z)-2-docosyl-3-hydroxyhexatriacont-16-enoic acid (CID 138454171) is (Z)-2-docosyl-3-hydroxyhexatriacont-16-enoic acid.
What is the SMILES notation for (Z)-2-docosyl-3-hydroxyhexatriacont-16-enoic acid?
The canonical SMILES for (Z)-2-docosyl-3-hydroxyhexatriacont-16-enoic acid is CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of (Z)-2-docosyl-3-hydroxyhexatriacont-16-enoic acid?
The InChIKey is WZYRBWLVWSDTCX-KARKAFJISA-N. The full InChI is InChI=1S/C58H114O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-53-55-57(59)56(58(60)61)54-52-50-48-46-44-42-40-38-36-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,56-57,59H,3-31,34-55H2,1-2H3,(H,60,61)/b33-32-.
What are the key properties of (Z)-2-docosyl-3-hydroxyhexatriacont-16-enoic acid?
(Z)-2-docosyl-3-hydroxyhexatriacont-16-enoic acid has a molecular weight of 859.55 g/mol, XLogP of 20.54, 54 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-docosyl-3-hydroxyhexatriacont-16-enoic acid is sourced from PubChem (CID 138454171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).