Castor oil

C₅₇H₁₀₄O₉ — CID 14030006

About Castor oil

Castor oil (PubChem CID 14030006) has the molecular formula C₅₇H₁₀₄O₉ and a molecular weight of 933.45 g/mol. Its IUPAC name is 2,3-bis[[(Z)-12-hydroxyoctadec-9-enoyl]oxy]propyl (Z)-12-hydroxyoctadec-9-enoate.

Molecular Properties

• Compound Name: Castor oil
• PubChem CID: 14030006
• Molecular Formula: C₅₇H₁₀₄O₉
• Molecular Weight: 933.45 g/mol
• Exact Mass: 932.77
• IUPAC Name: 2,3-bis[[(Z)-12-hydroxyoctadec-9-enoyl]oxy]propyl (Z)-12-hydroxyoctadec-9-enoate
• SMILES: CCCCCCC(O)C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CC(O)CCCCCC)OC(=O)CCCCCCC/C=C\CC(O)CCCCCC
• InChI: InChI=1S/C57H104O9/c1-4-7-10-31-40-51(58)43-34-25-19-13-16-22-28-37-46-55(61)64-49-54(66-57(63)48-39-30-24-18-15-21-27-36-45-53(60)42-33-12-9-6-3)50-65-56(62)47-38-29-23-17-14-20-26-35-44-52(59)41-32-11-8-5-2/h25-27,34-36,51-54,58-60H,4-24,28-33,37-50H2,1-3H3/b34-25-,35-26-,36-27-
• InChIKey: ZEMPKEQAKRGZGQ-AAKVHIHISA-N
• XLogP: 15.01
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 50
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.45
LogP ≤ 5	15.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Castor oil?

The IUPAC name of Castor oil (CID 14030006) is 2,3-bis[[(Z)-12-hydroxyoctadec-9-enoyl]oxy]propyl (Z)-12-hydroxyoctadec-9-enoate.

What is the SMILES notation for Castor oil?

The canonical SMILES for Castor oil is CCCCCCC(O)C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CC(O)CCCCCC)OC(=O)CCCCCCC/C=C\CC(O)CCCCCC.

What is the InChIKey of Castor oil?

The InChIKey is ZEMPKEQAKRGZGQ-AAKVHIHISA-N. The full InChI is InChI=1S/C57H104O9/c1-4-7-10-31-40-51(58)43-34-25-19-13-16-22-28-37-46-55(61)64-49-54(66-57(63)48-39-30-24-18-15-21-27-36-45-53(60)42-33-12-9-6-3)50-65-56(62)47-38-29-23-17-14-20-26-35-44-52(59)41-32-11-8-5-2/h25-27,34-36,51-54,58-60H,4-24,28-33,37-50H2,1-3H3/b34-25-,35-26-,36-27-.

What are the key properties of Castor oil?

Castor oil has a molecular weight of 933.45 g/mol, XLogP of 15.01, 50 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Castor oil is sourced from PubChem (CID 14030006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 14030006 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 5661 — approved-drug record (CC BY-SA 4.0)

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