2-ethenyl-2-hydroxy-1-methylcyclododecane-1-carbonitrile

C16H27NO — CID 10890304

IUPAC2-ethenyl-2-hydroxy-1-methylcyclododecane-1-carbonitrile
SMILESC=CC1(O)CCCCCCCCCCC1(C)C#N
InChIInChI=1S/C16H27NO/c1-3-16(18)13-11-9-7-5-4-6-8-10-12-15(16,2)14-17/h3,18H,1,4-13H2,2H3
InChIKeyMYFHWGLEBVWVQI-UHFFFAOYSA-N
MW249.40 g/mol
LogP4.35
Rot. Bonds1

About 2-ethenyl-2-hydroxy-1-methylcyclododecane-1-carbonitrile

2-ethenyl-2-hydroxy-1-methylcyclododecane-1-carbonitrile (PubChem CID 10890304) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 2-ethenyl-2-hydroxy-1-methylcyclododecane-1-carbonitrile.

Molecular Properties

Compound Name2-ethenyl-2-hydroxy-1-methylcyclododecane-1-carbonitrile
PubChem CID10890304
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name2-ethenyl-2-hydroxy-1-methylcyclododecane-1-carbonitrile
SMILESC=CC1(O)CCCCCCCCCCC1(C)C#N
InChIInChI=1S/C16H27NO/c1-3-16(18)13-11-9-7-5-4-6-8-10-12-15(16,2)14-17/h3,18H,1,4-13H2,2H3
InChIKeyMYFHWGLEBVWVQI-UHFFFAOYSA-N
XLogP4.35
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-2-hydroxy-1-methylcyclododecane-1-carbonitrile?
The IUPAC name of 2-ethenyl-2-hydroxy-1-methylcyclododecane-1-carbonitrile (CID 10890304) is 2-ethenyl-2-hydroxy-1-methylcyclododecane-1-carbonitrile.
What is the SMILES notation for 2-ethenyl-2-hydroxy-1-methylcyclododecane-1-carbonitrile?
The canonical SMILES for 2-ethenyl-2-hydroxy-1-methylcyclododecane-1-carbonitrile is C=CC1(O)CCCCCCCCCCC1(C)C#N.
What is the InChIKey of 2-ethenyl-2-hydroxy-1-methylcyclododecane-1-carbonitrile?
The InChIKey is MYFHWGLEBVWVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-3-16(18)13-11-9-7-5-4-6-8-10-12-15(16,2)14-17/h3,18H,1,4-13H2,2H3.
What are the key properties of 2-ethenyl-2-hydroxy-1-methylcyclododecane-1-carbonitrile?
2-ethenyl-2-hydroxy-1-methylcyclododecane-1-carbonitrile has a molecular weight of 249.40 g/mol, XLogP of 4.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-2-hydroxy-1-methylcyclododecane-1-carbonitrile is sourced from PubChem (CID 10890304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).