2,4,7,9-tetramethylicosa-5,15-diyne-4,7-diol

C24H42O2 — CID 87658422

IUPAC2,4,7,9-tetramethylicosa-5,15-diyne-4,7-diol
SMILESCCCCC#CCCCCCC(C)CC(C)(O)C#CC(C)(O)CC(C)C
InChIInChI=1S/C24H42O2/c1-7-8-9-10-11-12-13-14-15-16-22(4)20-24(6,26)18-17-23(5,25)19-21(2)3/h21-22,25-26H,7-9,12-16,19-20H2,1-6H3
InChIKeyIZXONEJIXHVCJQ-UHFFFAOYSA-N
MW362.60 g/mol
LogP5.71
Rot. Bonds11

About 2,4,7,9-tetramethylicosa-5,15-diyne-4,7-diol

2,4,7,9-tetramethylicosa-5,15-diyne-4,7-diol (PubChem CID 87658422) has the molecular formula C24H42O2 and a molecular weight of 362.60 g/mol. Its IUPAC name is 2,4,7,9-tetramethylicosa-5,15-diyne-4,7-diol.

Molecular Properties

Compound Name2,4,7,9-tetramethylicosa-5,15-diyne-4,7-diol
PubChem CID87658422
Molecular FormulaC24H42O2
Molecular Weight362.60 g/mol
Exact Mass362.32
IUPAC Name2,4,7,9-tetramethylicosa-5,15-diyne-4,7-diol
SMILESCCCCC#CCCCCCC(C)CC(C)(O)C#CC(C)(O)CC(C)C
InChIInChI=1S/C24H42O2/c1-7-8-9-10-11-12-13-14-15-16-22(4)20-24(6,26)18-17-23(5,25)19-21(2)3/h21-22,25-26H,7-9,12-16,19-20H2,1-6H3
InChIKeyIZXONEJIXHVCJQ-UHFFFAOYSA-N
XLogP5.71
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.60
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

18,21-dimethyloctacos-12-yne
CID 22224150
9-methylhexadec-5-yne
CID 22223866
10-methylheptadec-3-yne
CID 22224077
8-methylheptadec-5-yne
CID 22224327
4,7-dimethyldec-5-yne-4,7-diol;2,4,7,9-tetramethyldec-5-yne-4,7-diol
CID 160526423
12-methylpentadec-6-yne
CID 142980159
acetylene;2,4,7,9-tetramethyldec-5-yne-4,7-diol
CID 159479828
8-methyltridec-5-yne
CID 173074728
9-methyltridec-5-yne
CID 22224124
2,2,4-trimethyltetradecane
CID 19913540
2,2,4-trimethylundecane
CID 57127021
7,8-dimethyltetradeca-5,9-diyne-7,8-diol
CID 102249526

Frequently Asked Questions

What is the IUPAC name of 2,4,7,9-tetramethylicosa-5,15-diyne-4,7-diol?
The IUPAC name of 2,4,7,9-tetramethylicosa-5,15-diyne-4,7-diol (CID 87658422) is 2,4,7,9-tetramethylicosa-5,15-diyne-4,7-diol.
What is the SMILES notation for 2,4,7,9-tetramethylicosa-5,15-diyne-4,7-diol?
The canonical SMILES for 2,4,7,9-tetramethylicosa-5,15-diyne-4,7-diol is CCCCC#CCCCCCC(C)CC(C)(O)C#CC(C)(O)CC(C)C.
What is the InChIKey of 2,4,7,9-tetramethylicosa-5,15-diyne-4,7-diol?
The InChIKey is IZXONEJIXHVCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O2/c1-7-8-9-10-11-12-13-14-15-16-22(4)20-24(6,26)18-17-23(5,25)19-21(2)3/h21-22,25-26H,7-9,12-16,19-20H2,1-6H3.
What are the key properties of 2,4,7,9-tetramethylicosa-5,15-diyne-4,7-diol?
2,4,7,9-tetramethylicosa-5,15-diyne-4,7-diol has a molecular weight of 362.60 g/mol, XLogP of 5.71, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,7,9-tetramethylicosa-5,15-diyne-4,7-diol is sourced from PubChem (CID 87658422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).