(Z)-2-docosyl-3-hydroxynonatriacont-18-enoic acid

C61H120O3 — CID 138454181

IUPAC(Z)-2-docosyl-3-hydroxynonatriacont-18-enoic acid
SMILESCCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C61H120O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-54-56-58-60(62)59(61(63)64)57-55-53-51-49-47-45-43-41-39-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,59-60,62H,3-32,35-58H2,1-2H3,(H,63,64)/b34-33-
InChIKeyVXRPPPHRZSAFNR-YHZPTAEISA-N
MW901.63 g/mol
LogP21.71
Rot. Bonds57

About (Z)-2-docosyl-3-hydroxynonatriacont-18-enoic acid

(Z)-2-docosyl-3-hydroxynonatriacont-18-enoic acid (PubChem CID 138454181) has the molecular formula C61H120O3 and a molecular weight of 901.63 g/mol. Its IUPAC name is (Z)-2-docosyl-3-hydroxynonatriacont-18-enoic acid.

Molecular Properties

Compound Name(Z)-2-docosyl-3-hydroxynonatriacont-18-enoic acid
PubChem CID138454181
Molecular FormulaC61H120O3
Molecular Weight901.63 g/mol
Exact Mass900.92
IUPAC Name(Z)-2-docosyl-3-hydroxynonatriacont-18-enoic acid
SMILESCCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C61H120O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-54-56-58-60(62)59(61(63)64)57-55-53-51-49-47-45-43-41-39-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,59-60,62H,3-32,35-58H2,1-2H3,(H,63,64)/b34-33-
InChIKeyVXRPPPHRZSAFNR-YHZPTAEISA-N
XLogP21.71
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds57
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.63
LogP ≤ 521.71
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-hydroxynonatriacont-18-enoic acid?
The IUPAC name of (Z)-2-docosyl-3-hydroxynonatriacont-18-enoic acid (CID 138454181) is (Z)-2-docosyl-3-hydroxynonatriacont-18-enoic acid.
What is the SMILES notation for (Z)-2-docosyl-3-hydroxynonatriacont-18-enoic acid?
The canonical SMILES for (Z)-2-docosyl-3-hydroxynonatriacont-18-enoic acid is CCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of (Z)-2-docosyl-3-hydroxynonatriacont-18-enoic acid?
The InChIKey is VXRPPPHRZSAFNR-YHZPTAEISA-N. The full InChI is InChI=1S/C61H120O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-54-56-58-60(62)59(61(63)64)57-55-53-51-49-47-45-43-41-39-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,59-60,62H,3-32,35-58H2,1-2H3,(H,63,64)/b34-33-.
What are the key properties of (Z)-2-docosyl-3-hydroxynonatriacont-18-enoic acid?
(Z)-2-docosyl-3-hydroxynonatriacont-18-enoic acid has a molecular weight of 901.63 g/mol, XLogP of 21.71, 57 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-docosyl-3-hydroxynonatriacont-18-enoic acid is sourced from PubChem (CID 138454181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).