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

C8H13NO — CID 15174574

IUPAC(E)-3-hydroxy-3,4-dimethylhex-4-enenitrile
SMILESC/C=C(\C)C(C)(O)CC#N
InChIInChI=1S/C8H13NO/c1-4-7(2)8(3,10)5-6-9/h4,10H,5H2,1-3H3/b7-4+
InChIKeyNSTQYPNFUZFSEH-QPJJXVBHSA-N
MW139.20 g/mol
LogP1.62
Rot. Bonds2

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

(E)-3-hydroxy-3,4-dimethylhex-4-enenitrile (PubChem CID 15174574) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is (E)-3-hydroxy-3,4-dimethylhex-4-enenitrile.

Molecular Properties

Compound Name(E)-3-hydroxy-3,4-dimethylhex-4-enenitrile
PubChem CID15174574
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name(E)-3-hydroxy-3,4-dimethylhex-4-enenitrile
SMILESC/C=C(\C)C(C)(O)CC#N
InChIInChI=1S/C8H13NO/c1-4-7(2)8(3,10)5-6-9/h4,10H,5H2,1-3H3/b7-4+
InChIKeyNSTQYPNFUZFSEH-QPJJXVBHSA-N
XLogP1.62
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 ≤ 51.62
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

(E)-2-(2-hydroxybutan-2-yl)but-2-enedinitrile
CID 131862955
(Z)-2-hydroxy-2,4-dimethyloct-3-enenitrile
CID 134943174
(5E)-2-hydroxy-2,6,10-trimethylundeca-5,9-dienenitrile
CID 135046799
3-Hydroxy-3,7-dimethyloct-6-enenitrile
CID 20538474
(E)-7-hydroxy-3,7-dimethyloct-3-enenitrile
CID 88755844
(E,2R)-2-ethyl-6-hydroxy-5-methylhex-4-enenitrile
CID 89419040
7-Hydroxy-3,7-dimethyloct-3-enenitrile
CID 141543615
4-hydroxy-4-[(E)-pent-2-en-2-yl]heptanedinitrile
CID 175564240
2-Hydroxy-2,6-dimethylhept-5-enenitrile
CID 3841307
(E,2R)-2-ethyl-2-hydroxypent-3-enenitrile
CID 10606743
3-Hydroxy-3,4-dimethylpent-4-enenitrile
CID 12522363
(E)-2-(2-hydroxypropan-2-yl)but-2-enenitrile
CID 14222396

Frequently Asked Questions

What is the IUPAC name of (E)-3-hydroxy-3,4-dimethylhex-4-enenitrile?
The IUPAC name of (E)-3-hydroxy-3,4-dimethylhex-4-enenitrile (CID 15174574) is (E)-3-hydroxy-3,4-dimethylhex-4-enenitrile.
What is the SMILES notation for (E)-3-hydroxy-3,4-dimethylhex-4-enenitrile?
The canonical SMILES for (E)-3-hydroxy-3,4-dimethylhex-4-enenitrile is C/C=C(\C)C(C)(O)CC#N.
What is the InChIKey of (E)-3-hydroxy-3,4-dimethylhex-4-enenitrile?
The InChIKey is NSTQYPNFUZFSEH-QPJJXVBHSA-N. The full InChI is InChI=1S/C8H13NO/c1-4-7(2)8(3,10)5-6-9/h4,10H,5H2,1-3H3/b7-4+.
What are the key properties of (E)-3-hydroxy-3,4-dimethylhex-4-enenitrile?
(E)-3-hydroxy-3,4-dimethylhex-4-enenitrile has a molecular weight of 139.20 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-hydroxy-3,4-dimethylhex-4-enenitrile is sourced from PubChem (CID 15174574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).