3-hydroxy-3,4-dimethylpent-4-enenitrile

C7H11NO — CID 12522363

IUPAC3-hydroxy-3,4-dimethylpent-4-enenitrile
SMILESC=C(C)C(C)(O)CC#N
InChIInChI=1S/C7H11NO/c1-6(2)7(3,9)4-5-8/h9H,1,4H2,2-3H3
InChIKeyGXYQCYMDLVHVAH-UHFFFAOYSA-N
MW125.17 g/mol
LogP1.23
Rot. Bonds2

About 3-hydroxy-3,4-dimethylpent-4-enenitrile

3-hydroxy-3,4-dimethylpent-4-enenitrile (PubChem CID 12522363) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 3-hydroxy-3,4-dimethylpent-4-enenitrile.

Molecular Properties

Compound Name3-hydroxy-3,4-dimethylpent-4-enenitrile
PubChem CID12522363
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name3-hydroxy-3,4-dimethylpent-4-enenitrile
SMILESC=C(C)C(C)(O)CC#N
InChIInChI=1S/C7H11NO/c1-6(2)7(3,9)4-5-8/h9H,1,4H2,2-3H3
InChIKeyGXYQCYMDLVHVAH-UHFFFAOYSA-N
XLogP1.23
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.23
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

3-Hydroxy-3-methyl-2-methylidenepentanenitrile
CID 12406950
3-Hydroxy-3-methyl-2-methylidenebutanenitrile
CID 14222398
(3R)-3-hydroxy-3-methylpent-4-enenitrile
CID 96004166
4-Hydroxy-4-methyl-3-methylidenepentanenitrile
CID 134832750
3-Hydroxy-3-methylpent-4-enenitrile
CID 12522362
2-Hydroxy-2,3-dimethylbut-3-enenitrile
CID 21816321
2-Ethyl-2-hydroxybut-3-enenitrile
CID 163594361
4-Pentenenitrile, 3-hydroxy-3-methyl-, (3S)-
CID 11491924
(E)-3-hydroxy-3,4-dimethylhex-4-enenitrile
CID 15174574
(3R)-3-hydroxy-3-methylhex-5-enenitrile
CID 25022985
3-Hydroxy-3-methylhex-5-enenitrile
CID 131861197

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3,4-dimethylpent-4-enenitrile?
The IUPAC name of 3-hydroxy-3,4-dimethylpent-4-enenitrile (CID 12522363) is 3-hydroxy-3,4-dimethylpent-4-enenitrile.
What is the SMILES notation for 3-hydroxy-3,4-dimethylpent-4-enenitrile?
The canonical SMILES for 3-hydroxy-3,4-dimethylpent-4-enenitrile is C=C(C)C(C)(O)CC#N.
What is the InChIKey of 3-hydroxy-3,4-dimethylpent-4-enenitrile?
The InChIKey is GXYQCYMDLVHVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c1-6(2)7(3,9)4-5-8/h9H,1,4H2,2-3H3.
What are the key properties of 3-hydroxy-3,4-dimethylpent-4-enenitrile?
3-hydroxy-3,4-dimethylpent-4-enenitrile has a molecular weight of 125.17 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3,4-dimethylpent-4-enenitrile is sourced from PubChem (CID 12522363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).