(E)-5-hydroxy-2-(2-hydroxypropan-2-yl)pent-3-enenitrile

C8H13NO2 — CID 14026840

IUPAC(E)-5-hydroxy-2-(2-hydroxypropan-2-yl)pent-3-enenitrile
SMILESCC(C)(O)C(C#N)/C=C/CO
InChIInChI=1S/C8H13NO2/c1-8(2,11)7(6-9)4-3-5-10/h3-4,7,10-11H,5H2,1-2H3/b4-3+
InChIKeyBCYIPMWODXMNKH-ONEGZZNKSA-N
MW155.20 g/mol
LogP0.45
Rot. Bonds3

About (E)-5-hydroxy-2-(2-hydroxypropan-2-yl)pent-3-enenitrile

(E)-5-hydroxy-2-(2-hydroxypropan-2-yl)pent-3-enenitrile (PubChem CID 14026840) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is (E)-5-hydroxy-2-(2-hydroxypropan-2-yl)pent-3-enenitrile.

Molecular Properties

Compound Name(E)-5-hydroxy-2-(2-hydroxypropan-2-yl)pent-3-enenitrile
PubChem CID14026840
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name(E)-5-hydroxy-2-(2-hydroxypropan-2-yl)pent-3-enenitrile
SMILESCC(C)(O)C(C#N)/C=C/CO
InChIInChI=1S/C8H13NO2/c1-8(2,11)7(6-9)4-3-5-10/h3-4,7,10-11H,5H2,1-2H3/b4-3+
InChIKeyBCYIPMWODXMNKH-ONEGZZNKSA-N
XLogP0.45
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4E,6E)-2-ethenyl-3-hydroxyocta-4,6-dienenitrile
CID 10487217
(E)-2-ethenyl-3-hydroxyhex-4-enenitrile
CID 10558677
(2S,3E)-2-[(E,1R)-1-hydroxybut-2-enyl]-4,8-dimethylnona-3,7-dienenitrile
CID 11806573
(E,2R)-2-hydroxy-2-prop-2-enylpent-3-enenitrile
CID 15309515
(E)-3-hydroxy-2-propan-2-ylhex-4-enenitrile
CID 130122758
2-[(E)-1-hydroxybut-2-enyl]propanedinitrile
CID 130125892
(Z)-2-hydroxy-3,5-dimethylhept-3-enenitrile
CID 133630431

Frequently Asked Questions

What is the IUPAC name of (E)-5-hydroxy-2-(2-hydroxypropan-2-yl)pent-3-enenitrile?
The IUPAC name of (E)-5-hydroxy-2-(2-hydroxypropan-2-yl)pent-3-enenitrile (CID 14026840) is (E)-5-hydroxy-2-(2-hydroxypropan-2-yl)pent-3-enenitrile.
What is the SMILES notation for (E)-5-hydroxy-2-(2-hydroxypropan-2-yl)pent-3-enenitrile?
The canonical SMILES for (E)-5-hydroxy-2-(2-hydroxypropan-2-yl)pent-3-enenitrile is CC(C)(O)C(C#N)/C=C/CO.
What is the InChIKey of (E)-5-hydroxy-2-(2-hydroxypropan-2-yl)pent-3-enenitrile?
The InChIKey is BCYIPMWODXMNKH-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H13NO2/c1-8(2,11)7(6-9)4-3-5-10/h3-4,7,10-11H,5H2,1-2H3/b4-3+.
What are the key properties of (E)-5-hydroxy-2-(2-hydroxypropan-2-yl)pent-3-enenitrile?
(E)-5-hydroxy-2-(2-hydroxypropan-2-yl)pent-3-enenitrile has a molecular weight of 155.20 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-hydroxy-2-(2-hydroxypropan-2-yl)pent-3-enenitrile is sourced from PubChem (CID 14026840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).