2,5,8,10,13,15-hexamethylhexadeca-3,11-diyne-2,5,10,13-tetrol

C22H38O4 — CID 87425494

IUPAC2,5,8,10,13,15-hexamethylhexadeca-3,11-diyne-2,5,10,13-tetrol
SMILESCC(C)CC(C)(O)C#CC(C)(O)CC(C)CCC(C)(O)C#CC(C)(C)O
InChIInChI=1S/C22H38O4/c1-17(2)15-21(7,25)13-14-22(8,26)16-18(3)9-10-20(6,24)12-11-19(4,5)23/h17-18,23-26H,9-10,15-16H2,1-8H3
InChIKeyJBFBTQJVMBKMSU-UHFFFAOYSA-N
MW366.54 g/mol
LogP2.87
Rot. Bonds7

About 2,5,8,10,13,15-hexamethylhexadeca-3,11-diyne-2,5,10,13-tetrol

2,5,8,10,13,15-hexamethylhexadeca-3,11-diyne-2,5,10,13-tetrol (PubChem CID 87425494) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is 2,5,8,10,13,15-hexamethylhexadeca-3,11-diyne-2,5,10,13-tetrol.

Molecular Properties

Compound Name2,5,8,10,13,15-hexamethylhexadeca-3,11-diyne-2,5,10,13-tetrol
PubChem CID87425494
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name2,5,8,10,13,15-hexamethylhexadeca-3,11-diyne-2,5,10,13-tetrol
SMILESCC(C)CC(C)(O)C#CC(C)(O)CC(C)CCC(C)(O)C#CC(C)(C)O
InChIInChI=1S/C22H38O4/c1-17(2)15-21(7,25)13-14-22(8,26)16-18(3)9-10-20(6,24)12-11-19(4,5)23/h17-18,23-26H,9-10,15-16H2,1-8H3
InChIKeyJBFBTQJVMBKMSU-UHFFFAOYSA-N
XLogP2.87
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.54
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5,8,10,13,15-hexamethylhexadeca-3,11-diyne-2,5,10,13-tetrol?
The IUPAC name of 2,5,8,10,13,15-hexamethylhexadeca-3,11-diyne-2,5,10,13-tetrol (CID 87425494) is 2,5,8,10,13,15-hexamethylhexadeca-3,11-diyne-2,5,10,13-tetrol.
What is the SMILES notation for 2,5,8,10,13,15-hexamethylhexadeca-3,11-diyne-2,5,10,13-tetrol?
The canonical SMILES for 2,5,8,10,13,15-hexamethylhexadeca-3,11-diyne-2,5,10,13-tetrol is CC(C)CC(C)(O)C#CC(C)(O)CC(C)CCC(C)(O)C#CC(C)(C)O.
What is the InChIKey of 2,5,8,10,13,15-hexamethylhexadeca-3,11-diyne-2,5,10,13-tetrol?
The InChIKey is JBFBTQJVMBKMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O4/c1-17(2)15-21(7,25)13-14-22(8,26)16-18(3)9-10-20(6,24)12-11-19(4,5)23/h17-18,23-26H,9-10,15-16H2,1-8H3.
What are the key properties of 2,5,8,10,13,15-hexamethylhexadeca-3,11-diyne-2,5,10,13-tetrol?
2,5,8,10,13,15-hexamethylhexadeca-3,11-diyne-2,5,10,13-tetrol has a molecular weight of 366.54 g/mol, XLogP of 2.87, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8,10,13,15-hexamethylhexadeca-3,11-diyne-2,5,10,13-tetrol is sourced from PubChem (CID 87425494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).