(3E)-4-acetyl-5-hydroxy-2-methylidenehexa-3,5-dienenitrile

C9H9NO2 — CID 142115713

IUPAC(3E)-4-acetyl-5-hydroxy-2-methylidenehexa-3,5-dienenitrile
SMILESC=C(C#N)/C=C(\C(=C)O)C(C)=O
InChIInChI=1S/C9H9NO2/c1-6(5-10)4-9(7(2)11)8(3)12/h4,11H,1-2H2,3H3/b9-4+
InChIKeyFAPVHKCLYYMPQI-RUDMXATFSA-N
MW163.18 g/mol
LogP1.65
Rot. Bonds3

About (3E)-4-acetyl-5-hydroxy-2-methylidenehexa-3,5-dienenitrile

(3E)-4-acetyl-5-hydroxy-2-methylidenehexa-3,5-dienenitrile (PubChem CID 142115713) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is (3E)-4-acetyl-5-hydroxy-2-methylidenehexa-3,5-dienenitrile.

Molecular Properties

Compound Name(3E)-4-acetyl-5-hydroxy-2-methylidenehexa-3,5-dienenitrile
PubChem CID142115713
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name(3E)-4-acetyl-5-hydroxy-2-methylidenehexa-3,5-dienenitrile
SMILESC=C(C#N)/C=C(\C(=C)O)C(C)=O
InChIInChI=1S/C9H9NO2/c1-6(5-10)4-9(7(2)11)8(3)12/h4,11H,1-2H2,3H3/b9-4+
InChIKeyFAPVHKCLYYMPQI-RUDMXATFSA-N
XLogP1.65
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.65
H-Bond Donors ≤ 51
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethane;(E)-2-methyl-4-methylidenepent-2-enedinitrile
CID 176714944
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CID 145007766
(E)-4-fluoro-2-methylidene-5-sulfanylidenehex-3-enenitrile
CID 123508505
3-(2-methylprop-2-enylidene)penta-1,4-diene-2,4-diol
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buta-1,3-diene;2-methylprop-2-enenitrile;prop-2-enoic acid
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(3Z,7Z)-8,9-dimethyl-2,5,6-trimethylidenedeca-3,7,9-trienenitrile
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acetic acid;carbonocyanidic acid;hydrate
CID 173278847
acetic acid;carbonocyanidic acid
CID 87059640
(3Z)-5-bromo-3-(1-fluoroethenyl)hexa-3,5-dien-2-one
CID 143571697
acetic acid;prop-2-enenitrile
CID 87100572
5-cyano-3-methyl-2-methylidenehex-4-enoic acid
CID 57182146
3-acetylhex-3-ene-2,5-dione
CID 57130396

Frequently Asked Questions

What is the IUPAC name of (3E)-4-acetyl-5-hydroxy-2-methylidenehexa-3,5-dienenitrile?
The IUPAC name of (3E)-4-acetyl-5-hydroxy-2-methylidenehexa-3,5-dienenitrile (CID 142115713) is (3E)-4-acetyl-5-hydroxy-2-methylidenehexa-3,5-dienenitrile.
What is the SMILES notation for (3E)-4-acetyl-5-hydroxy-2-methylidenehexa-3,5-dienenitrile?
The canonical SMILES for (3E)-4-acetyl-5-hydroxy-2-methylidenehexa-3,5-dienenitrile is C=C(C#N)/C=C(\C(=C)O)C(C)=O.
What is the InChIKey of (3E)-4-acetyl-5-hydroxy-2-methylidenehexa-3,5-dienenitrile?
The InChIKey is FAPVHKCLYYMPQI-RUDMXATFSA-N. The full InChI is InChI=1S/C9H9NO2/c1-6(5-10)4-9(7(2)11)8(3)12/h4,11H,1-2H2,3H3/b9-4+.
What are the key properties of (3E)-4-acetyl-5-hydroxy-2-methylidenehexa-3,5-dienenitrile?
(3E)-4-acetyl-5-hydroxy-2-methylidenehexa-3,5-dienenitrile has a molecular weight of 163.18 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-acetyl-5-hydroxy-2-methylidenehexa-3,5-dienenitrile is sourced from PubChem (CID 142115713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).