1-(4-tert-butylphenyl)undeca-2,4-diyne-1,6-diol

C21H28O2 — CID 142726662

IUPAC1-(4-tert-butylphenyl)undeca-2,4-diyne-1,6-diol
SMILESCCCCCC(O)C#CC#CC(O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H28O2/c1-5-6-7-10-19(22)11-8-9-12-20(23)17-13-15-18(16-14-17)21(2,3)4/h13-16,19-20,22-23H,5-7,10H2,1-4H3
InChIKeyGLLKOYAPYFIREV-UHFFFAOYSA-N
MW312.45 g/mol
LogP3.97
Rot. Bonds5

About 1-(4-tert-butylphenyl)undeca-2,4-diyne-1,6-diol

1-(4-tert-butylphenyl)undeca-2,4-diyne-1,6-diol (PubChem CID 142726662) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)undeca-2,4-diyne-1,6-diol.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)undeca-2,4-diyne-1,6-diol
PubChem CID142726662
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name1-(4-tert-butylphenyl)undeca-2,4-diyne-1,6-diol
SMILESCCCCCC(O)C#CC#CC(O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H28O2/c1-5-6-7-10-19(22)11-8-9-12-20(23)17-13-15-18(16-14-17)21(2,3)4/h13-16,19-20,22-23H,5-7,10H2,1-4H3
InChIKeyGLLKOYAPYFIREV-UHFFFAOYSA-N
XLogP3.97
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 53.97
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)undeca-2,4-diyne-1,6-diol?
The IUPAC name of 1-(4-tert-butylphenyl)undeca-2,4-diyne-1,6-diol (CID 142726662) is 1-(4-tert-butylphenyl)undeca-2,4-diyne-1,6-diol.
What is the SMILES notation for 1-(4-tert-butylphenyl)undeca-2,4-diyne-1,6-diol?
The canonical SMILES for 1-(4-tert-butylphenyl)undeca-2,4-diyne-1,6-diol is CCCCCC(O)C#CC#CC(O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)undeca-2,4-diyne-1,6-diol?
The InChIKey is GLLKOYAPYFIREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2/c1-5-6-7-10-19(22)11-8-9-12-20(23)17-13-15-18(16-14-17)21(2,3)4/h13-16,19-20,22-23H,5-7,10H2,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)undeca-2,4-diyne-1,6-diol?
1-(4-tert-butylphenyl)undeca-2,4-diyne-1,6-diol has a molecular weight of 312.45 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)undeca-2,4-diyne-1,6-diol is sourced from PubChem (CID 142726662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).