Docosanoic acid;(Z)-docos-13-en-1-ol

C₄₄H₈₈O₃ — CID 174511877

About Docosanoic acid;(Z)-docos-13-en-1-ol

Docosanoic acid;(Z)-docos-13-en-1-ol (PubChem CID 174511877) has the molecular formula C₄₄H₈₈O₃ and a molecular weight of 665.19 g/mol. Its IUPAC name is docosanoic acid;(Z)-docos-13-en-1-ol.

Molecular Properties

• Compound Name: Docosanoic acid;(Z)-docos-13-en-1-ol
• PubChem CID: 174511877
• Molecular Formula: C₄₄H₈₈O₃
• Molecular Weight: 665.19 g/mol
• Exact Mass: 664.67
• IUPAC Name: docosanoic acid;(Z)-docos-13-en-1-ol
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCO.CCCCCCCCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C22H44O2.C22H44O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h2-21H2,1H3,(H,23,24);9-10,23H,2-8,11-22H2,1H3/b;10-9-
• InChIKey: ZAZBXSWERRVKQT-SVMKZPJVSA-N
• XLogP: 15.47
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 39
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.19
LogP ≤ 5	15.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Docosanoic acid;(Z)-docos-13-en-1-ol?

The IUPAC name of Docosanoic acid;(Z)-docos-13-en-1-ol (CID 174511877) is docosanoic acid;(Z)-docos-13-en-1-ol.

What is the SMILES notation for Docosanoic acid;(Z)-docos-13-en-1-ol?

The canonical SMILES for Docosanoic acid;(Z)-docos-13-en-1-ol is CCCCCCCC/C=C\CCCCCCCCCCCCO.CCCCCCCCCCCCCCCCCCCCCC(=O)O.

What is the InChIKey of Docosanoic acid;(Z)-docos-13-en-1-ol?

The InChIKey is ZAZBXSWERRVKQT-SVMKZPJVSA-N. The full InChI is InChI=1S/C22H44O2.C22H44O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h2-21H2,1H3,(H,23,24);9-10,23H,2-8,11-22H2,1H3/b;10-9-.

What are the key properties of Docosanoic acid;(Z)-docos-13-en-1-ol?

Docosanoic acid;(Z)-docos-13-en-1-ol has a molecular weight of 665.19 g/mol, XLogP of 15.47, 39 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Docosanoic acid;(Z)-docos-13-en-1-ol is sourced from PubChem (CID 174511877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 174511877 — identifiers, structure, computed properties (public domain)

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