5-cyano-3-methyl-2-methylidenehex-4-enoic acid

C9H11NO2 — CID 57182146

IUPAC5-cyano-3-methyl-2-methylidenehex-4-enoic acid
SMILESC=C(C(=O)O)C(C)C=C(C)C#N
InChIInChI=1S/C9H11NO2/c1-6(5-10)4-7(2)8(3)9(11)12/h4,7H,3H2,1-2H3,(H,11,12)
InChIKeyWWLYMJNVKAGHPH-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.73
Rot. Bonds3

About 5-cyano-3-methyl-2-methylidenehex-4-enoic acid

5-cyano-3-methyl-2-methylidenehex-4-enoic acid (PubChem CID 57182146) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 5-cyano-3-methyl-2-methylidenehex-4-enoic acid.

Molecular Properties

Compound Name5-cyano-3-methyl-2-methylidenehex-4-enoic acid
PubChem CID57182146
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name5-cyano-3-methyl-2-methylidenehex-4-enoic acid
SMILESC=C(C(=O)O)C(C)C=C(C)C#N
InChIInChI=1S/C9H11NO2/c1-6(5-10)4-7(2)8(3)9(11)12/h4,7H,3H2,1-2H3,(H,11,12)
InChIKeyWWLYMJNVKAGHPH-UHFFFAOYSA-N
XLogP1.73
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-butyl-4-methyl-5-methylidenehex-2-enedioic acid
CID 87072753
2-cyano-4-methyl-5-oxohepta-2,6-dienoic acid
CID 175468977
(3S)-3-hydroxy-2-methylidenebutanoic acid
CID 130723664
2-(2-cyanoprop-1-enyl)-5-methylhexa-2,4-dienedioic acid
CID 89396921
(3E)-4-acetyl-5-hydroxy-2-methylidenehexa-3,5-dienenitrile
CID 142115713
(E)-2-methyl-4-oxopent-2-enenitrile
CID 143018586
buta-1,3-diene;2-methylprop-2-enenitrile;prop-2-enoic acid
CID 157263560
3,5-dihydroxy-2-methylidenehexanoic acid
CID 57105026
2-methyl-3-methylidenebutanedioic acid;zirconium
CID 87439883
CID 174929584
CID 174929584
cyclodecane;3-methyl-2-methylidenebutanoic acid
CID 67190499
2,3-dicyanobut-2-enoic acid
CID 172783175

Frequently Asked Questions

What is the IUPAC name of 5-cyano-3-methyl-2-methylidenehex-4-enoic acid?
The IUPAC name of 5-cyano-3-methyl-2-methylidenehex-4-enoic acid (CID 57182146) is 5-cyano-3-methyl-2-methylidenehex-4-enoic acid.
What is the SMILES notation for 5-cyano-3-methyl-2-methylidenehex-4-enoic acid?
The canonical SMILES for 5-cyano-3-methyl-2-methylidenehex-4-enoic acid is C=C(C(=O)O)C(C)C=C(C)C#N.
What is the InChIKey of 5-cyano-3-methyl-2-methylidenehex-4-enoic acid?
The InChIKey is WWLYMJNVKAGHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-6(5-10)4-7(2)8(3)9(11)12/h4,7H,3H2,1-2H3,(H,11,12).
What are the key properties of 5-cyano-3-methyl-2-methylidenehex-4-enoic acid?
5-cyano-3-methyl-2-methylidenehex-4-enoic acid has a molecular weight of 165.19 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-3-methyl-2-methylidenehex-4-enoic acid is sourced from PubChem (CID 57182146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).