(2E)-2-ethylidene-3-hydroxypentanenitrile

C7H11NO — CID 12522368

IUPAC(2E)-2-ethylidene-3-hydroxypentanenitrile
SMILESC/C=C(\C#N)C(O)CC
InChIInChI=1S/C7H11NO/c1-3-6(5-8)7(9)4-2/h3,7,9H,4H2,1-2H3/b6-3+
InChIKeyGCPGHIQFGDWUTL-ZZXKWVIFSA-N
MW125.17 g/mol
LogP1.23
Rot. Bonds2

About (2E)-2-ethylidene-3-hydroxypentanenitrile

(2E)-2-ethylidene-3-hydroxypentanenitrile (PubChem CID 12522368) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is (2E)-2-ethylidene-3-hydroxypentanenitrile.

Molecular Properties

Compound Name(2E)-2-ethylidene-3-hydroxypentanenitrile
PubChem CID12522368
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name(2E)-2-ethylidene-3-hydroxypentanenitrile
SMILESC/C=C(\C#N)C(O)CC
InChIInChI=1S/C7H11NO/c1-3-6(5-8)7(9)4-2/h3,7,9H,4H2,1-2H3/b6-3+
InChIKeyGCPGHIQFGDWUTL-ZZXKWVIFSA-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': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-ethylidene-3-hydroxypentanenitrile?
The IUPAC name of (2E)-2-ethylidene-3-hydroxypentanenitrile (CID 12522368) is (2E)-2-ethylidene-3-hydroxypentanenitrile.
What is the SMILES notation for (2E)-2-ethylidene-3-hydroxypentanenitrile?
The canonical SMILES for (2E)-2-ethylidene-3-hydroxypentanenitrile is C/C=C(\C#N)C(O)CC.
What is the InChIKey of (2E)-2-ethylidene-3-hydroxypentanenitrile?
The InChIKey is GCPGHIQFGDWUTL-ZZXKWVIFSA-N. The full InChI is InChI=1S/C7H11NO/c1-3-6(5-8)7(9)4-2/h3,7,9H,4H2,1-2H3/b6-3+.
What are the key properties of (2E)-2-ethylidene-3-hydroxypentanenitrile?
(2E)-2-ethylidene-3-hydroxypentanenitrile 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 (2E)-2-ethylidene-3-hydroxypentanenitrile is sourced from PubChem (CID 12522368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).