calcium 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid

C22H32CaO4+2 — CID 71508899

About calcium 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid

calcium 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid (PubChem CID 71508899) has the molecular formula C22H32CaO4+2 and a molecular weight of 400.57 g/mol. Its IUPAC name is calcium 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid.

Molecular Properties

• Compound Name: calcium 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid
• PubChem CID: 71508899
• Molecular Formula: C22H32CaO4+2
• Molecular Weight: 400.57 g/mol
• Exact Mass: 400.19
• IUPAC Name: calcium 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid
• SMILES: CCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1C(=O)O.[Ca+2]
• InChI: InChI=1S/C22H32O4.Ca/c1-5-6-7-11-17-14-19(23)18(21(24)20(17)22(25)26)13-12-16(4)10-8-9-15(2)3;/h9,12,14,23-24H,5-8,10-11,13H2,1-4H3,(H,25,26);/q;+2/b16-12+
• InChIKey: PDJKVYVBJXQEKR-CLNHMMGSSA-N
• XLogP: 5.38
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.57
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
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 calcium 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid?

The IUPAC name of calcium 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid (CID 71508899) is calcium 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid.

What is the SMILES notation for calcium 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid?

The canonical SMILES for calcium 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid is CCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1C(=O)O.[Ca+2].

What is the InChIKey of calcium 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid?

The InChIKey is PDJKVYVBJXQEKR-CLNHMMGSSA-N. The full InChI is InChI=1S/C22H32O4.Ca/c1-5-6-7-11-17-14-19(23)18(21(24)20(17)22(25)26)13-12-16(4)10-8-9-15(2)3;/h9,12,14,23-24H,5-8,10-11,13H2,1-4H3,(H,25,26);/q;+2/b16-12+;.

What are the key properties of calcium 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid?

calcium 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid has a molecular weight of 400.57 g/mol, XLogP of 5.38, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for calcium 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid is sourced from PubChem (CID 71508899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).