1-cyclohexylnona-2,4-diyne-1,6-diol

C15H22O2 — CID 122187217

IUPAC1-cyclohexylnona-2,4-diyne-1,6-diol
SMILESCCCC(O)C#CC#CC(O)C1CCCCC1
InChIInChI=1S/C15H22O2/c1-2-8-14(16)11-6-7-12-15(17)13-9-4-3-5-10-13/h13-17H,2-5,8-10H2,1H3
InChIKeyIKPIOGXDZLDYAO-UHFFFAOYSA-N
MW234.34 g/mol
LogP2.10
Rot. Bonds3

About 1-cyclohexylnona-2,4-diyne-1,6-diol

1-cyclohexylnona-2,4-diyne-1,6-diol (PubChem CID 122187217) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 1-cyclohexylnona-2,4-diyne-1,6-diol.

Molecular Properties

Compound Name1-cyclohexylnona-2,4-diyne-1,6-diol
PubChem CID122187217
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name1-cyclohexylnona-2,4-diyne-1,6-diol
SMILESCCCC(O)C#CC#CC(O)C1CCCCC1
InChIInChI=1S/C15H22O2/c1-2-8-14(16)11-6-7-12-15(17)13-9-4-3-5-10-13/h13-17H,2-5,8-10H2,1H3
InChIKeyIKPIOGXDZLDYAO-UHFFFAOYSA-N
XLogP2.10
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1-cyclohexylnona-2,4-diyne-1,6-diol?
The IUPAC name of 1-cyclohexylnona-2,4-diyne-1,6-diol (CID 122187217) is 1-cyclohexylnona-2,4-diyne-1,6-diol.
What is the SMILES notation for 1-cyclohexylnona-2,4-diyne-1,6-diol?
The canonical SMILES for 1-cyclohexylnona-2,4-diyne-1,6-diol is CCCC(O)C#CC#CC(O)C1CCCCC1.
What is the InChIKey of 1-cyclohexylnona-2,4-diyne-1,6-diol?
The InChIKey is IKPIOGXDZLDYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-2-8-14(16)11-6-7-12-15(17)13-9-4-3-5-10-13/h13-17H,2-5,8-10H2,1H3.
What are the key properties of 1-cyclohexylnona-2,4-diyne-1,6-diol?
1-cyclohexylnona-2,4-diyne-1,6-diol has a molecular weight of 234.34 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylnona-2,4-diyne-1,6-diol is sourced from PubChem (CID 122187217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).