(3Z)-5-hydroxy-2,2-dimethylhexa-3,5-dienenitrile

C8H11NO — CID 167184744

IUPAC(3Z)-5-hydroxy-2,2-dimethylhexa-3,5-dienenitrile
SMILESC=C(O)/C=C\C(C)(C)C#N
InChIInChI=1S/C8H11NO/c1-7(10)4-5-8(2,3)6-9/h4-5,10H,1H2,2-3H3/b5-4-
InChIKeyOQDQMUWAEQVASA-PLNGDYQASA-N
MW137.18 g/mol
LogP2.16
Rot. Bonds2

About (3Z)-5-hydroxy-2,2-dimethylhexa-3,5-dienenitrile

(3Z)-5-hydroxy-2,2-dimethylhexa-3,5-dienenitrile (PubChem CID 167184744) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is (3Z)-5-hydroxy-2,2-dimethylhexa-3,5-dienenitrile.

Molecular Properties

Compound Name(3Z)-5-hydroxy-2,2-dimethylhexa-3,5-dienenitrile
PubChem CID167184744
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name(3Z)-5-hydroxy-2,2-dimethylhexa-3,5-dienenitrile
SMILESC=C(O)/C=C\C(C)(C)C#N
InChIInChI=1S/C8H11NO/c1-7(10)4-5-8(2,3)6-9/h4-5,10H,1H2,2-3H3/b5-4-
InChIKeyOQDQMUWAEQVASA-PLNGDYQASA-N
XLogP2.16
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-hydroxy-2,2-dimethylhexa-3,5-dienenitrile?
The IUPAC name of (3Z)-5-hydroxy-2,2-dimethylhexa-3,5-dienenitrile (CID 167184744) is (3Z)-5-hydroxy-2,2-dimethylhexa-3,5-dienenitrile.
What is the SMILES notation for (3Z)-5-hydroxy-2,2-dimethylhexa-3,5-dienenitrile?
The canonical SMILES for (3Z)-5-hydroxy-2,2-dimethylhexa-3,5-dienenitrile is C=C(O)/C=C\C(C)(C)C#N.
What is the InChIKey of (3Z)-5-hydroxy-2,2-dimethylhexa-3,5-dienenitrile?
The InChIKey is OQDQMUWAEQVASA-PLNGDYQASA-N. The full InChI is InChI=1S/C8H11NO/c1-7(10)4-5-8(2,3)6-9/h4-5,10H,1H2,2-3H3/b5-4-.
What are the key properties of (3Z)-5-hydroxy-2,2-dimethylhexa-3,5-dienenitrile?
(3Z)-5-hydroxy-2,2-dimethylhexa-3,5-dienenitrile has a molecular weight of 137.18 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-hydroxy-2,2-dimethylhexa-3,5-dienenitrile is sourced from PubChem (CID 167184744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).