2-cyclohexyl-2-hydroxydec-5-ynenitrile

C16H25NO — CID 134969239

IUPAC2-cyclohexyl-2-hydroxydec-5-ynenitrile
SMILESCCCCC#CCCC(O)(C#N)C1CCCCC1
InChIInChI=1S/C16H25NO/c1-2-3-4-5-6-10-13-16(18,14-17)15-11-8-7-9-12-15/h15,18H,2-4,7-13H2,1H3
InChIKeyVRUXXTKXNSKEQM-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.80
Rot. Bonds5

About 2-cyclohexyl-2-hydroxydec-5-ynenitrile

2-cyclohexyl-2-hydroxydec-5-ynenitrile (PubChem CID 134969239) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 2-cyclohexyl-2-hydroxydec-5-ynenitrile.

Molecular Properties

Compound Name2-cyclohexyl-2-hydroxydec-5-ynenitrile
PubChem CID134969239
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name2-cyclohexyl-2-hydroxydec-5-ynenitrile
SMILESCCCCC#CCCC(O)(C#N)C1CCCCC1
InChIInChI=1S/C16H25NO/c1-2-3-4-5-6-10-13-16(18,14-17)15-11-8-7-9-12-15/h15,18H,2-4,7-13H2,1H3
InChIKeyVRUXXTKXNSKEQM-UHFFFAOYSA-N
XLogP3.80
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-hydroxydec-5-ynenitrile?
The IUPAC name of 2-cyclohexyl-2-hydroxydec-5-ynenitrile (CID 134969239) is 2-cyclohexyl-2-hydroxydec-5-ynenitrile.
What is the SMILES notation for 2-cyclohexyl-2-hydroxydec-5-ynenitrile?
The canonical SMILES for 2-cyclohexyl-2-hydroxydec-5-ynenitrile is CCCCC#CCCC(O)(C#N)C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-2-hydroxydec-5-ynenitrile?
The InChIKey is VRUXXTKXNSKEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-2-3-4-5-6-10-13-16(18,14-17)15-11-8-7-9-12-15/h15,18H,2-4,7-13H2,1H3.
What are the key properties of 2-cyclohexyl-2-hydroxydec-5-ynenitrile?
2-cyclohexyl-2-hydroxydec-5-ynenitrile has a molecular weight of 247.38 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-hydroxydec-5-ynenitrile is sourced from PubChem (CID 134969239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).