2,6,10,15,19,23-hexamethyl-1-methylperoxytetracosa-6,10,14,18-tetraene-2,3,22,23-tetrol

C31H56O6 — CID 163060793

IUPAC2,6,10,15,19,23-hexamethyl-1-methylperoxytetracosa-6,10,14,18-tetraene-2,3,22,23-tetrol
SMILESCOOCC(C)(O)C(O)CCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC(O)C(C)(C)O
InChIInChI=1S/C31H56O6/c1-24(15-11-17-26(3)19-21-28(32)30(5,6)34)13-9-10-14-25(2)16-12-18-27(4)20-22-29(33)31(7,35)23-37-36-8/h13-14,17-18,28-29,32-35H,9-12,15-16,19-23H2,1-8H3
InChIKeyYYNMLQJLJBQYOP-UHFFFAOYSA-N
MW524.78 g/mol
LogP6.49
Rot. Bonds20

About 2,6,10,15,19,23-hexamethyl-1-methylperoxytetracosa-6,10,14,18-tetraene-2,3,22,23-tetrol

2,6,10,15,19,23-hexamethyl-1-methylperoxytetracosa-6,10,14,18-tetraene-2,3,22,23-tetrol (PubChem CID 163060793) has the molecular formula C31H56O6 and a molecular weight of 524.78 g/mol. Its IUPAC name is 2,6,10,15,19,23-hexamethyl-1-methylperoxytetracosa-6,10,14,18-tetraene-2,3,22,23-tetrol.

Molecular Properties

Compound Name2,6,10,15,19,23-hexamethyl-1-methylperoxytetracosa-6,10,14,18-tetraene-2,3,22,23-tetrol
PubChem CID163060793
Molecular FormulaC31H56O6
Molecular Weight524.78 g/mol
Exact Mass524.41
IUPAC Name2,6,10,15,19,23-hexamethyl-1-methylperoxytetracosa-6,10,14,18-tetraene-2,3,22,23-tetrol
SMILESCOOCC(C)(O)C(O)CCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC(O)C(C)(C)O
InChIInChI=1S/C31H56O6/c1-24(15-11-17-26(3)19-21-28(32)30(5,6)34)13-9-10-14-25(2)16-12-18-27(4)20-22-29(33)31(7,35)23-37-36-8/h13-14,17-18,28-29,32-35H,9-12,15-16,19-23H2,1-8H3
InChIKeyYYNMLQJLJBQYOP-UHFFFAOYSA-N
XLogP6.49
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.78
LogP ≤ 56.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6,10,15,19,23-hexamethyl-1-methylperoxytetracosa-6,10,14,18-tetraene-2,3,22,23-tetrol?
The IUPAC name of 2,6,10,15,19,23-hexamethyl-1-methylperoxytetracosa-6,10,14,18-tetraene-2,3,22,23-tetrol (CID 163060793) is 2,6,10,15,19,23-hexamethyl-1-methylperoxytetracosa-6,10,14,18-tetraene-2,3,22,23-tetrol.
What is the SMILES notation for 2,6,10,15,19,23-hexamethyl-1-methylperoxytetracosa-6,10,14,18-tetraene-2,3,22,23-tetrol?
The canonical SMILES for 2,6,10,15,19,23-hexamethyl-1-methylperoxytetracosa-6,10,14,18-tetraene-2,3,22,23-tetrol is COOCC(C)(O)C(O)CCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC(O)C(C)(C)O.
What is the InChIKey of 2,6,10,15,19,23-hexamethyl-1-methylperoxytetracosa-6,10,14,18-tetraene-2,3,22,23-tetrol?
The InChIKey is YYNMLQJLJBQYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56O6/c1-24(15-11-17-26(3)19-21-28(32)30(5,6)34)13-9-10-14-25(2)16-12-18-27(4)20-22-29(33)31(7,35)23-37-36-8/h13-14,17-18,28-29,32-35H,9-12,15-16,19-23H2,1-8H3.
What are the key properties of 2,6,10,15,19,23-hexamethyl-1-methylperoxytetracosa-6,10,14,18-tetraene-2,3,22,23-tetrol?
2,6,10,15,19,23-hexamethyl-1-methylperoxytetracosa-6,10,14,18-tetraene-2,3,22,23-tetrol has a molecular weight of 524.78 g/mol, XLogP of 6.49, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,10,15,19,23-hexamethyl-1-methylperoxytetracosa-6,10,14,18-tetraene-2,3,22,23-tetrol is sourced from PubChem (CID 163060793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).