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

C21H34O2 — CID 122187222

IUPAC1-cyclohexylpentadeca-2,4-diyne-1,6-diol
SMILESCCCCCCCCCC(O)C#CC#CC(O)C1CCCCC1
InChIInChI=1S/C21H34O2/c1-2-3-4-5-6-7-11-16-20(22)17-12-13-18-21(23)19-14-9-8-10-15-19/h19-23H,2-11,14-16H2,1H3
InChIKeyZWZNDWJCSGYVQQ-UHFFFAOYSA-N
MW318.50 g/mol
LogP4.44
Rot. Bonds9

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

1-cyclohexylpentadeca-2,4-diyne-1,6-diol (PubChem CID 122187222) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is 1-cyclohexylpentadeca-2,4-diyne-1,6-diol.

Molecular Properties

Compound Name1-cyclohexylpentadeca-2,4-diyne-1,6-diol
PubChem CID122187222
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name1-cyclohexylpentadeca-2,4-diyne-1,6-diol
SMILESCCCCCCCCCC(O)C#CC#CC(O)C1CCCCC1
InChIInChI=1S/C21H34O2/c1-2-3-4-5-6-7-11-16-20(22)17-12-13-18-21(23)19-14-9-8-10-15-19/h19-23H,2-11,14-16H2,1H3
InChIKeyZWZNDWJCSGYVQQ-UHFFFAOYSA-N
XLogP4.44
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.50
LogP ≤ 54.44
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-cyclohexylpentadeca-2,4-diyne-1,6-diol?
The IUPAC name of 1-cyclohexylpentadeca-2,4-diyne-1,6-diol (CID 122187222) is 1-cyclohexylpentadeca-2,4-diyne-1,6-diol.
What is the SMILES notation for 1-cyclohexylpentadeca-2,4-diyne-1,6-diol?
The canonical SMILES for 1-cyclohexylpentadeca-2,4-diyne-1,6-diol is CCCCCCCCCC(O)C#CC#CC(O)C1CCCCC1.
What is the InChIKey of 1-cyclohexylpentadeca-2,4-diyne-1,6-diol?
The InChIKey is ZWZNDWJCSGYVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O2/c1-2-3-4-5-6-7-11-16-20(22)17-12-13-18-21(23)19-14-9-8-10-15-19/h19-23H,2-11,14-16H2,1H3.
What are the key properties of 1-cyclohexylpentadeca-2,4-diyne-1,6-diol?
1-cyclohexylpentadeca-2,4-diyne-1,6-diol has a molecular weight of 318.50 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylpentadeca-2,4-diyne-1,6-diol is sourced from PubChem (CID 122187222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).