11-MOHHDA

C₃₁H₅₈O₄ — CID 134786018

About 11-MOHHDA

11-MOHHDA (PubChem CID 134786018) has the molecular formula C₃₁H₅₈O₄ and a molecular weight of 494.80 g/mol. Its IUPAC name is 11-[(Z)-tetradec-9-enoyl]oxyheptadecanoic acid.

Molecular Properties

• Compound Name: 11-MOHHDA
• PubChem CID: 134786018
• Molecular Formula: C₃₁H₅₈O₄
• Molecular Weight: 494.80 g/mol
• Exact Mass: 494.43
• IUPAC Name: 11-[(Z)-tetradec-9-enoyl]oxyheptadecanoic acid
• SMILES: CCCC/C=C\CCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCC(=O)O
• InChI: InChI=1S/C31H58O4/c1-3-5-7-9-10-11-12-13-17-20-24-28-31(34)35-29(25-21-8-6-4-2)26-22-18-15-14-16-19-23-27-30(32)33/h9-10,29H,3-8,11-28H2,1-2H3,(H,32,33)/b10-9-
• InChIKey: ZYDMCCSEHYNRGK-KTKRTIGZSA-N
• XLogP: 9.94
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 27
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.80
LogP ≤ 5	9.94
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 11-MOHHDA?

The IUPAC name of 11-MOHHDA (CID 134786018) is 11-[(Z)-tetradec-9-enoyl]oxyheptadecanoic acid.

What is the SMILES notation for 11-MOHHDA?

The canonical SMILES for 11-MOHHDA is CCCC/C=C\CCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCC(=O)O.

What is the InChIKey of 11-MOHHDA?

The InChIKey is ZYDMCCSEHYNRGK-KTKRTIGZSA-N. The full InChI is InChI=1S/C31H58O4/c1-3-5-7-9-10-11-12-13-17-20-24-28-31(34)35-29(25-21-8-6-4-2)26-22-18-15-14-16-19-23-27-30(32)33/h9-10,29H,3-8,11-28H2,1-2H3,(H,32,33)/b10-9-.

What are the key properties of 11-MOHHDA?

11-MOHHDA has a molecular weight of 494.80 g/mol, XLogP of 9.94, 27 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-MOHHDA is sourced from PubChem (CID 134786018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134786018 — identifiers, structure, computed properties (public domain)

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