methyl (16Z,19Z,22Z,25Z,27E,29S,31Z)-29-hydroxytetratriaconta-16,19,22,25,27,31-hexaenoate

C35H58O3 — CID 153310868

About methyl (16Z,19Z,22Z,25Z,27E,29S,31Z)-29-hydroxytetratriaconta-16,19,22,25,27,31-hexaenoate

methyl (16Z,19Z,22Z,25Z,27E,29S,31Z)-29-hydroxytetratriaconta-16,19,22,25,27,31-hexaenoate (PubChem CID 153310868) has the molecular formula C35H58O3 and a molecular weight of 526.85 g/mol. Its IUPAC name is methyl (16Z,19Z,22Z,25Z,27E,29S,31Z)-29-hydroxytetratriaconta-16,19,22,25,27,31-hexaenoate.

Molecular Properties

• Compound Name: methyl (16Z,19Z,22Z,25Z,27E,29S,31Z)-29-hydroxytetratriaconta-16,19,22,25,27,31-hexaenoate
• PubChem CID: 153310868
• Molecular Formula: C35H58O3
• Molecular Weight: 526.85 g/mol
• Exact Mass: 526.44
• IUPAC Name: methyl (16Z,19Z,22Z,25Z,27E,29S,31Z)-29-hydroxytetratriaconta-16,19,22,25,27,31-hexaenoate
• SMILES: CC/C=C\C[C@H](O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC(=O)OC
• InChI: InChI=1S/C35H58O3/c1-3-4-28-31-34(36)32-29-26-24-22-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-23-25-27-30-33-35(37)38-2/h4,6,8,12,14,18,20,24,26,28-29,32,34,36H,3,5,7,9-11,13,15-17,19,21-23,25,27,30-31,33H2,1-2H3/b8-6-,14-12-,20-18-,26-24-,28-4-,32-29+/t34-/m0/s1
• InChIKey: KWWVZDAWYMBCQW-VLEZCJPDSA-N
• XLogP: 10.29
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 26
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.85
LogP ≤ 5	10.29
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (16Z,19Z,22Z,25Z,27E,29S,31Z)-29-hydroxytetratriaconta-16,19,22,25,27,31-hexaenoate?

The IUPAC name of methyl (16Z,19Z,22Z,25Z,27E,29S,31Z)-29-hydroxytetratriaconta-16,19,22,25,27,31-hexaenoate (CID 153310868) is methyl (16Z,19Z,22Z,25Z,27E,29S,31Z)-29-hydroxytetratriaconta-16,19,22,25,27,31-hexaenoate.

What is the SMILES notation for methyl (16Z,19Z,22Z,25Z,27E,29S,31Z)-29-hydroxytetratriaconta-16,19,22,25,27,31-hexaenoate?

The canonical SMILES for methyl (16Z,19Z,22Z,25Z,27E,29S,31Z)-29-hydroxytetratriaconta-16,19,22,25,27,31-hexaenoate is CC/C=C\C[C@H](O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC(=O)OC.

What is the InChIKey of methyl (16Z,19Z,22Z,25Z,27E,29S,31Z)-29-hydroxytetratriaconta-16,19,22,25,27,31-hexaenoate?

The InChIKey is KWWVZDAWYMBCQW-VLEZCJPDSA-N. The full InChI is InChI=1S/C35H58O3/c1-3-4-28-31-34(36)32-29-26-24-22-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-23-25-27-30-33-35(37)38-2/h4,6,8,12,14,18,20,24,26,28-29,32,34,36H,3,5,7,9-11,13,15-17,19,21-23,25,27,30-31,33H2,1-2H3/b8-6-,14-12-,20-18-,26-24-,28-4-,32-29+/t34-/m0/s1.

What are the key properties of methyl (16Z,19Z,22Z,25Z,27E,29S,31Z)-29-hydroxytetratriaconta-16,19,22,25,27,31-hexaenoate?

methyl (16Z,19Z,22Z,25Z,27E,29S,31Z)-29-hydroxytetratriaconta-16,19,22,25,27,31-hexaenoate has a molecular weight of 526.85 g/mol, XLogP of 10.29, 26 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (16Z,19Z,22Z,25Z,27E,29S,31Z)-29-hydroxytetratriaconta-16,19,22,25,27,31-hexaenoate is sourced from PubChem (CID 153310868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).