3,7,11,15-tetrahydroxy-2,6,10,14,16,18-hexamethylicosa-4,8,12,16-tetraenoic acid

C26H44O6 — CID 71446702

IUPAC3,7,11,15-tetrahydroxy-2,6,10,14,16,18-hexamethylicosa-4,8,12,16-tetraenoic acid
SMILESCCC(C)C=C(C)C(O)C(C)C=CC(O)C(C)C=CC(O)C(C)C=CC(O)C(C)C(=O)O
InChIInChI=1S/C26H44O6/c1-8-16(2)15-20(6)25(30)19(5)11-13-23(28)17(3)9-12-22(27)18(4)10-14-24(29)21(7)26(31)32/h9-19,21-25,27-30H,8H2,1-7H3,(H,31,32)
InChIKeyBZMYLFBZKSHUAE-UHFFFAOYSA-N
MW452.63 g/mol
LogP3.72
Rot. Bonds14

About 3,7,11,15-tetrahydroxy-2,6,10,14,16,18-hexamethylicosa-4,8,12,16-tetraenoic acid

3,7,11,15-tetrahydroxy-2,6,10,14,16,18-hexamethylicosa-4,8,12,16-tetraenoic acid (PubChem CID 71446702) has the molecular formula C26H44O6 and a molecular weight of 452.63 g/mol. Its IUPAC name is 3,7,11,15-tetrahydroxy-2,6,10,14,16,18-hexamethylicosa-4,8,12,16-tetraenoic acid.

Molecular Properties

Compound Name3,7,11,15-tetrahydroxy-2,6,10,14,16,18-hexamethylicosa-4,8,12,16-tetraenoic acid
PubChem CID71446702
Molecular FormulaC26H44O6
Molecular Weight452.63 g/mol
Exact Mass452.31
IUPAC Name3,7,11,15-tetrahydroxy-2,6,10,14,16,18-hexamethylicosa-4,8,12,16-tetraenoic acid
SMILESCCC(C)C=C(C)C(O)C(C)C=CC(O)C(C)C=CC(O)C(C)C=CC(O)C(C)C(=O)O
InChIInChI=1S/C26H44O6/c1-8-16(2)15-20(6)25(30)19(5)11-13-23(28)17(3)9-12-22(27)18(4)10-14-24(29)21(7)26(31)32/h9-19,21-25,27-30H,8H2,1-7H3,(H,31,32)
InChIKeyBZMYLFBZKSHUAE-UHFFFAOYSA-N
XLogP3.72
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.63
LogP ≤ 53.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,7,11,15-tetrahydroxy-2,6,10,14,16,18-hexamethylicosa-4,8,12,16-tetraenoic acid?
The IUPAC name of 3,7,11,15-tetrahydroxy-2,6,10,14,16,18-hexamethylicosa-4,8,12,16-tetraenoic acid (CID 71446702) is 3,7,11,15-tetrahydroxy-2,6,10,14,16,18-hexamethylicosa-4,8,12,16-tetraenoic acid.
What is the SMILES notation for 3,7,11,15-tetrahydroxy-2,6,10,14,16,18-hexamethylicosa-4,8,12,16-tetraenoic acid?
The canonical SMILES for 3,7,11,15-tetrahydroxy-2,6,10,14,16,18-hexamethylicosa-4,8,12,16-tetraenoic acid is CCC(C)C=C(C)C(O)C(C)C=CC(O)C(C)C=CC(O)C(C)C=CC(O)C(C)C(=O)O.
What is the InChIKey of 3,7,11,15-tetrahydroxy-2,6,10,14,16,18-hexamethylicosa-4,8,12,16-tetraenoic acid?
The InChIKey is BZMYLFBZKSHUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O6/c1-8-16(2)15-20(6)25(30)19(5)11-13-23(28)17(3)9-12-22(27)18(4)10-14-24(29)21(7)26(31)32/h9-19,21-25,27-30H,8H2,1-7H3,(H,31,32).
What are the key properties of 3,7,11,15-tetrahydroxy-2,6,10,14,16,18-hexamethylicosa-4,8,12,16-tetraenoic acid?
3,7,11,15-tetrahydroxy-2,6,10,14,16,18-hexamethylicosa-4,8,12,16-tetraenoic acid has a molecular weight of 452.63 g/mol, XLogP of 3.72, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,11,15-tetrahydroxy-2,6,10,14,16,18-hexamethylicosa-4,8,12,16-tetraenoic acid is sourced from PubChem (CID 71446702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).