(E,5R)-5-cyclohexyl-5-hydroxy-2-methylpent-2-enenitrile

C12H19NO — CID 134945545

IUPAC(E,5R)-5-cyclohexyl-5-hydroxy-2-methylpent-2-enenitrile
SMILESC/C(C#N)=C\C[C@@H](O)C1CCCCC1
InChIInChI=1S/C12H19NO/c1-10(9-13)7-8-12(14)11-5-3-2-4-6-11/h7,11-12,14H,2-6,8H2,1H3/b10-7+/t12-/m1/s1
InChIKeyPYMXDJRUCSXLDU-OFFHKIPUSA-N
MW193.29 g/mol
LogP2.79
Rot. Bonds3

About (E,5R)-5-cyclohexyl-5-hydroxy-2-methylpent-2-enenitrile

(E,5R)-5-cyclohexyl-5-hydroxy-2-methylpent-2-enenitrile (PubChem CID 134945545) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is (E,5R)-5-cyclohexyl-5-hydroxy-2-methylpent-2-enenitrile.

Molecular Properties

Compound Name(E,5R)-5-cyclohexyl-5-hydroxy-2-methylpent-2-enenitrile
PubChem CID134945545
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name(E,5R)-5-cyclohexyl-5-hydroxy-2-methylpent-2-enenitrile
SMILESC/C(C#N)=C\C[C@@H](O)C1CCCCC1
InChIInChI=1S/C12H19NO/c1-10(9-13)7-8-12(14)11-5-3-2-4-6-11/h7,11-12,14H,2-6,8H2,1H3/b10-7+/t12-/m1/s1
InChIKeyPYMXDJRUCSXLDU-OFFHKIPUSA-N
XLogP2.79
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,5R)-5-cyclohexyl-5-hydroxy-2-methylpent-2-enenitrile?
The IUPAC name of (E,5R)-5-cyclohexyl-5-hydroxy-2-methylpent-2-enenitrile (CID 134945545) is (E,5R)-5-cyclohexyl-5-hydroxy-2-methylpent-2-enenitrile.
What is the SMILES notation for (E,5R)-5-cyclohexyl-5-hydroxy-2-methylpent-2-enenitrile?
The canonical SMILES for (E,5R)-5-cyclohexyl-5-hydroxy-2-methylpent-2-enenitrile is C/C(C#N)=C\C[C@@H](O)C1CCCCC1.
What is the InChIKey of (E,5R)-5-cyclohexyl-5-hydroxy-2-methylpent-2-enenitrile?
The InChIKey is PYMXDJRUCSXLDU-OFFHKIPUSA-N. The full InChI is InChI=1S/C12H19NO/c1-10(9-13)7-8-12(14)11-5-3-2-4-6-11/h7,11-12,14H,2-6,8H2,1H3/b10-7+/t12-/m1/s1.
What are the key properties of (E,5R)-5-cyclohexyl-5-hydroxy-2-methylpent-2-enenitrile?
(E,5R)-5-cyclohexyl-5-hydroxy-2-methylpent-2-enenitrile has a molecular weight of 193.29 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R)-5-cyclohexyl-5-hydroxy-2-methylpent-2-enenitrile is sourced from PubChem (CID 134945545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).