(E)-3-hydroxy-2,2-dimethylhex-4-enenitrile

C8H13NO — CID 15070279

IUPAC(E)-3-hydroxy-2,2-dimethylhex-4-enenitrile
SMILESC/C=C/C(O)C(C)(C)C#N
InChIInChI=1S/C8H13NO/c1-4-5-7(10)8(2,3)6-9/h4-5,7,10H,1-3H3/b5-4+
InChIKeyZCCYIWIKYYGCPH-SNAWJCMRSA-N
MW139.20 g/mol
LogP1.47
Rot. Bonds2

About (E)-3-hydroxy-2,2-dimethylhex-4-enenitrile

(E)-3-hydroxy-2,2-dimethylhex-4-enenitrile (PubChem CID 15070279) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is (E)-3-hydroxy-2,2-dimethylhex-4-enenitrile.

Molecular Properties

Compound Name(E)-3-hydroxy-2,2-dimethylhex-4-enenitrile
PubChem CID15070279
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name(E)-3-hydroxy-2,2-dimethylhex-4-enenitrile
SMILESC/C=C/C(O)C(C)(C)C#N
InChIInChI=1S/C8H13NO/c1-4-5-7(10)8(2,3)6-9/h4-5,7,10H,1-3H3/b5-4+
InChIKeyZCCYIWIKYYGCPH-SNAWJCMRSA-N
XLogP1.47
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,3E)-2-hydroxyhept-3-enenitrile
CID 55265295
(E)-2-hydroxy-3-methylhex-3-enenitrile
CID 135038964
(E,2R)-2-hydroxy-3-methylhex-3-enenitrile
CID 135081124
(E)-3-hydroxy-2-methylidenehex-4-enenitrile
CID 10080399
(4E,6E)-2-ethenyl-3-hydroxyocta-4,6-dienenitrile
CID 10487217
(Z)-2-ethyl-4-hydroxyhex-2-enenitrile
CID 12848402
(E)-2-hydroxy-3-methylpent-3-enenitrile
CID 14932198
3-Hydroxy-2,2-dimethylpent-4-enenitrile
CID 21014899
3-Hydroxyhex-4-enenitrile
CID 57118826
6-Hydroxy-3,3-dimethylcyclohexa-1,4-diene-1-carbonitrile
CID 58388206
6-Hydroxy-1,5-dimethylcyclohexa-2,4-diene-1-carbonitrile
CID 67295448
2-Hydroxy-3-methylpent-3-enenitrile
CID 71346019

Frequently Asked Questions

What is the IUPAC name of (E)-3-hydroxy-2,2-dimethylhex-4-enenitrile?
The IUPAC name of (E)-3-hydroxy-2,2-dimethylhex-4-enenitrile (CID 15070279) is (E)-3-hydroxy-2,2-dimethylhex-4-enenitrile.
What is the SMILES notation for (E)-3-hydroxy-2,2-dimethylhex-4-enenitrile?
The canonical SMILES for (E)-3-hydroxy-2,2-dimethylhex-4-enenitrile is C/C=C/C(O)C(C)(C)C#N.
What is the InChIKey of (E)-3-hydroxy-2,2-dimethylhex-4-enenitrile?
The InChIKey is ZCCYIWIKYYGCPH-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H13NO/c1-4-5-7(10)8(2,3)6-9/h4-5,7,10H,1-3H3/b5-4+.
What are the key properties of (E)-3-hydroxy-2,2-dimethylhex-4-enenitrile?
(E)-3-hydroxy-2,2-dimethylhex-4-enenitrile has a molecular weight of 139.20 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-hydroxy-2,2-dimethylhex-4-enenitrile is sourced from PubChem (CID 15070279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).