(2E)-4-hydroxy-2-[(E)-2-hydroxyprop-1-enyl]penta-2,4-dienenitrile

C8H9NO2 — CID 134361097

IUPAC(2E)-4-hydroxy-2-[(E)-2-hydroxyprop-1-enyl]penta-2,4-dienenitrile
SMILESC=C(O)/C=C(C#N)\C=C(/C)O
InChIInChI=1S/C8H9NO2/c1-6(10)3-8(5-9)4-7(2)11/h3-4,10-11H,1H2,2H3/b7-4+,8-3+
InChIKeyFOPUQOHFCPZKQS-ZHLKMWHVSA-N
MW151.16 g/mol
LogP1.97
Rot. Bonds2

About (2E)-4-hydroxy-2-[(E)-2-hydroxyprop-1-enyl]penta-2,4-dienenitrile

(2E)-4-hydroxy-2-[(E)-2-hydroxyprop-1-enyl]penta-2,4-dienenitrile (PubChem CID 134361097) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is (2E)-4-hydroxy-2-[(E)-2-hydroxyprop-1-enyl]penta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E)-4-hydroxy-2-[(E)-2-hydroxyprop-1-enyl]penta-2,4-dienenitrile
PubChem CID134361097
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name(2E)-4-hydroxy-2-[(E)-2-hydroxyprop-1-enyl]penta-2,4-dienenitrile
SMILESC=C(O)/C=C(C#N)\C=C(/C)O
InChIInChI=1S/C8H9NO2/c1-6(10)3-8(5-9)4-7(2)11/h3-4,10-11H,1H2,2H3/b7-4+,8-3+
InChIKeyFOPUQOHFCPZKQS-ZHLKMWHVSA-N
XLogP1.97
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-4-hydroxy-2-[(E)-2-hydroxyprop-1-enyl]penta-2,4-dienenitrile?
The IUPAC name of (2E)-4-hydroxy-2-[(E)-2-hydroxyprop-1-enyl]penta-2,4-dienenitrile (CID 134361097) is (2E)-4-hydroxy-2-[(E)-2-hydroxyprop-1-enyl]penta-2,4-dienenitrile.
What is the SMILES notation for (2E)-4-hydroxy-2-[(E)-2-hydroxyprop-1-enyl]penta-2,4-dienenitrile?
The canonical SMILES for (2E)-4-hydroxy-2-[(E)-2-hydroxyprop-1-enyl]penta-2,4-dienenitrile is C=C(O)/C=C(C#N)\C=C(/C)O.
What is the InChIKey of (2E)-4-hydroxy-2-[(E)-2-hydroxyprop-1-enyl]penta-2,4-dienenitrile?
The InChIKey is FOPUQOHFCPZKQS-ZHLKMWHVSA-N. The full InChI is InChI=1S/C8H9NO2/c1-6(10)3-8(5-9)4-7(2)11/h3-4,10-11H,1H2,2H3/b7-4+,8-3+.
What are the key properties of (2E)-4-hydroxy-2-[(E)-2-hydroxyprop-1-enyl]penta-2,4-dienenitrile?
(2E)-4-hydroxy-2-[(E)-2-hydroxyprop-1-enyl]penta-2,4-dienenitrile has a molecular weight of 151.16 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-hydroxy-2-[(E)-2-hydroxyprop-1-enyl]penta-2,4-dienenitrile is sourced from PubChem (CID 134361097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).