(5Z,9Z,12Z,15Z,18Z,21Z,34S)-34-methylhexatriaconta-5,9,12,15,18,21-hexaenoic acid

C37H62O2 — CID 52921771

About (5Z,9Z,12Z,15Z,18Z,21Z,34S)-34-methylhexatriaconta-5,9,12,15,18,21-hexaenoic acid

(5Z,9Z,12Z,15Z,18Z,21Z,34S)-34-methylhexatriaconta-5,9,12,15,18,21-hexaenoic acid (PubChem CID 52921771) has the molecular formula C37H62O2 and a molecular weight of 538.90 g/mol. Its IUPAC name is (5Z,9Z,12Z,15Z,18Z,21Z,34S)-34-methylhexatriaconta-5,9,12,15,18,21-hexaenoic acid.

Molecular Properties

• Compound Name: (5Z,9Z,12Z,15Z,18Z,21Z,34S)-34-methylhexatriaconta-5,9,12,15,18,21-hexaenoic acid
• PubChem CID: 52921771
• Molecular Formula: C37H62O2
• Molecular Weight: 538.90 g/mol
• Exact Mass: 538.47
• IUPAC Name: (5Z,9Z,12Z,15Z,18Z,21Z,34S)-34-methylhexatriaconta-5,9,12,15,18,21-hexaenoic acid
• SMILES: CC[C@H](C)CCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC/C=C\CCCC(=O)O
• InChI: InChI=1S/C37H62O2/c1-3-36(2)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(38)39/h4,6-7,9-10,12-13,15,19,21,27,29,36H,3,5,8,11,14,16-18,20,22-26,28,30-35H2,1-2H3,(H,38,39)/b6-4-,9-7-,12-10-,15-13-,21-19-,29-27-/t36-/m0/s1
• InChIKey: WZYYIDLMIGUSFJ-NZRYQGRQSA-N
• XLogP: 12.26
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 28
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.90
LogP ≤ 5	12.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

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 (5Z,9Z,12Z,15Z,18Z,21Z,34S)-34-methylhexatriaconta-5,9,12,15,18,21-hexaenoic acid?

The IUPAC name of (5Z,9Z,12Z,15Z,18Z,21Z,34S)-34-methylhexatriaconta-5,9,12,15,18,21-hexaenoic acid (CID 52921771) is (5Z,9Z,12Z,15Z,18Z,21Z,34S)-34-methylhexatriaconta-5,9,12,15,18,21-hexaenoic acid.

What is the SMILES notation for (5Z,9Z,12Z,15Z,18Z,21Z,34S)-34-methylhexatriaconta-5,9,12,15,18,21-hexaenoic acid?

The canonical SMILES for (5Z,9Z,12Z,15Z,18Z,21Z,34S)-34-methylhexatriaconta-5,9,12,15,18,21-hexaenoic acid is CC[C@H](C)CCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC/C=C\CCCC(=O)O.

What is the InChIKey of (5Z,9Z,12Z,15Z,18Z,21Z,34S)-34-methylhexatriaconta-5,9,12,15,18,21-hexaenoic acid?

The InChIKey is WZYYIDLMIGUSFJ-NZRYQGRQSA-N. The full InChI is InChI=1S/C37H62O2/c1-3-36(2)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(38)39/h4,6-7,9-10,12-13,15,19,21,27,29,36H,3,5,8,11,14,16-18,20,22-26,28,30-35H2,1-2H3,(H,38,39)/b6-4-,9-7-,12-10-,15-13-,21-19-,29-27-/t36-/m0/s1.

What are the key properties of (5Z,9Z,12Z,15Z,18Z,21Z,34S)-34-methylhexatriaconta-5,9,12,15,18,21-hexaenoic acid?

(5Z,9Z,12Z,15Z,18Z,21Z,34S)-34-methylhexatriaconta-5,9,12,15,18,21-hexaenoic acid has a molecular weight of 538.90 g/mol, XLogP of 12.26, 28 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z,9Z,12Z,15Z,18Z,21Z,34S)-34-methylhexatriaconta-5,9,12,15,18,21-hexaenoic acid is sourced from PubChem (CID 52921771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).