4-hydroxy-3,4-dimethylpent-2-enenitrile

C7H11NO — CID 71441732

IUPAC4-hydroxy-3,4-dimethylpent-2-enenitrile
SMILESCC(=CC#N)C(C)(C)O
InChIInChI=1S/C7H11NO/c1-6(4-5-8)7(2,3)9/h4,9H,1-3H3
InChIKeyMACLBEYJMXDALB-UHFFFAOYSA-N
MW125.17 g/mol
LogP1.23
Rot. Bonds1

About 4-hydroxy-3,4-dimethylpent-2-enenitrile

4-hydroxy-3,4-dimethylpent-2-enenitrile (PubChem CID 71441732) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 4-hydroxy-3,4-dimethylpent-2-enenitrile.

Molecular Properties

Compound Name4-hydroxy-3,4-dimethylpent-2-enenitrile
PubChem CID71441732
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name4-hydroxy-3,4-dimethylpent-2-enenitrile
SMILESCC(=CC#N)C(C)(C)O
InChIInChI=1S/C7H11NO/c1-6(4-5-8)7(2,3)9/h4,9H,1-3H3
InChIKeyMACLBEYJMXDALB-UHFFFAOYSA-N
XLogP1.23
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
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': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3,4-dimethylpent-2-enenitrile?
The IUPAC name of 4-hydroxy-3,4-dimethylpent-2-enenitrile (CID 71441732) is 4-hydroxy-3,4-dimethylpent-2-enenitrile.
What is the SMILES notation for 4-hydroxy-3,4-dimethylpent-2-enenitrile?
The canonical SMILES for 4-hydroxy-3,4-dimethylpent-2-enenitrile is CC(=CC#N)C(C)(C)O.
What is the InChIKey of 4-hydroxy-3,4-dimethylpent-2-enenitrile?
The InChIKey is MACLBEYJMXDALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c1-6(4-5-8)7(2,3)9/h4,9H,1-3H3.
What are the key properties of 4-hydroxy-3,4-dimethylpent-2-enenitrile?
4-hydroxy-3,4-dimethylpent-2-enenitrile has a molecular weight of 125.17 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,4-dimethylpent-2-enenitrile is sourced from PubChem (CID 71441732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).