9-MOHPDA

C₂₉H₅₄O₄ — CID 134726051

About 9-MOHPDA

9-MOHPDA (PubChem CID 134726051) has the molecular formula C₂₉H₅₄O₄ and a molecular weight of 466.75 g/mol. Its IUPAC name is 9-[(Z)-tetradec-9-enoyl]oxypentadecanoic acid.

Molecular Properties

• Compound Name: 9-MOHPDA
• PubChem CID: 134726051
• Molecular Formula: C₂₉H₅₄O₄
• Molecular Weight: 466.75 g/mol
• Exact Mass: 466.40
• IUPAC Name: 9-[(Z)-tetradec-9-enoyl]oxypentadecanoic acid
• SMILES: CCCC/C=C\CCCCCCCC(=O)OC(CCCCCC)CCCCCCCC(=O)O
• InChI: InChI=1S/C29H54O4/c1-3-5-7-9-10-11-12-13-14-18-22-26-29(32)33-27(23-19-8-6-4-2)24-20-16-15-17-21-25-28(30)31/h9-10,27H,3-8,11-26H2,1-2H3,(H,30,31)/b10-9-
• InChIKey: DBKQBPROAFACOI-KTKRTIGZSA-N
• XLogP: 9.16
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 25
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.75
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 9-MOHPDA?

The IUPAC name of 9-MOHPDA (CID 134726051) is 9-[(Z)-tetradec-9-enoyl]oxypentadecanoic acid.

What is the SMILES notation for 9-MOHPDA?

The canonical SMILES for 9-MOHPDA is CCCC/C=C\CCCCCCCC(=O)OC(CCCCCC)CCCCCCCC(=O)O.

What is the InChIKey of 9-MOHPDA?

The InChIKey is DBKQBPROAFACOI-KTKRTIGZSA-N. The full InChI is InChI=1S/C29H54O4/c1-3-5-7-9-10-11-12-13-14-18-22-26-29(32)33-27(23-19-8-6-4-2)24-20-16-15-17-21-25-28(30)31/h9-10,27H,3-8,11-26H2,1-2H3,(H,30,31)/b10-9-.

What are the key properties of 9-MOHPDA?

9-MOHPDA has a molecular weight of 466.75 g/mol, XLogP of 9.16, 25 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-MOHPDA is sourced from PubChem (CID 134726051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134726051 — identifiers, structure, computed properties (public domain)

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