(2E,4Z)-2-methyl-5-(methylideneamino)hexa-2,4-dienoic acid

C8H11NO2 — CID 134400268

IUPAC(2E,4Z)-2-methyl-5-(methylideneamino)hexa-2,4-dienoic acid
SMILESC=N/C(C)=C\C=C(/C)C(=O)O
InChIInChI=1S/C8H11NO2/c1-6(8(10)11)4-5-7(2)9-3/h4-5H,3H2,1-2H3,(H,10,11)/b6-4+,7-5-
InChIKeyOTELIIAUYTZIPG-GUBXDBFYSA-N
MW153.18 g/mol
LogP1.62
Rot. Bonds3

About (2E,4Z)-2-methyl-5-(methylideneamino)hexa-2,4-dienoic acid

(2E,4Z)-2-methyl-5-(methylideneamino)hexa-2,4-dienoic acid (PubChem CID 134400268) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is (2E,4Z)-2-methyl-5-(methylideneamino)hexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4Z)-2-methyl-5-(methylideneamino)hexa-2,4-dienoic acid
PubChem CID134400268
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name(2E,4Z)-2-methyl-5-(methylideneamino)hexa-2,4-dienoic acid
SMILESC=N/C(C)=C\C=C(/C)C(=O)O
InChIInChI=1S/C8H11NO2/c1-6(8(10)11)4-5-7(2)9-3/h4-5H,3H2,1-2H3,(H,10,11)/b6-4+,7-5-
InChIKeyOTELIIAUYTZIPG-GUBXDBFYSA-N
XLogP1.62
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E)-2,5-dimethylhexa-2,4-dienoic acid
CID 18632121
CID 174135156
CID 174135156
(2E,4E)-5-ethenyl-2,6-dimethylhepta-2,4,6-trienoic acid
CID 144874397
(1E,3Z)-1-chloro-4-(methylideneamino)penta-1,3-dien-1-amine
CID 89064716
N-[(2Z,4E)-5-methoxyhexa-2,4-dien-2-yl]methanimine
CID 167253000
2,5-dimethyl-6-oxo-6-propoxyhexa-2,4-dienoic acid
CID 174410036
4-(dimethylhydrazinylidene)-2-methylbut-2-enoic acid
CID 54437134
N-[(2Z)-penta-2,4-dien-2-yl]methanimine;propane
CID 171626628
2-(2-cyanoprop-1-enyl)-5-methylhexa-2,4-dienedioic acid
CID 89396921
N-[(2Z,4Z)-5-propan-2-ylhepta-2,4,6-trien-2-yl]methanimine
CID 174337124
2-methylbut-2-enoic acid;yttrium
CID 76824008
(E)-2-methylbut-2-enoic acid;hydrochloride
CID 87583281

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-2-methyl-5-(methylideneamino)hexa-2,4-dienoic acid?
The IUPAC name of (2E,4Z)-2-methyl-5-(methylideneamino)hexa-2,4-dienoic acid (CID 134400268) is (2E,4Z)-2-methyl-5-(methylideneamino)hexa-2,4-dienoic acid.
What is the SMILES notation for (2E,4Z)-2-methyl-5-(methylideneamino)hexa-2,4-dienoic acid?
The canonical SMILES for (2E,4Z)-2-methyl-5-(methylideneamino)hexa-2,4-dienoic acid is C=N/C(C)=C\C=C(/C)C(=O)O.
What is the InChIKey of (2E,4Z)-2-methyl-5-(methylideneamino)hexa-2,4-dienoic acid?
The InChIKey is OTELIIAUYTZIPG-GUBXDBFYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-6(8(10)11)4-5-7(2)9-3/h4-5H,3H2,1-2H3,(H,10,11)/b6-4+,7-5-.
What are the key properties of (2E,4Z)-2-methyl-5-(methylideneamino)hexa-2,4-dienoic acid?
(2E,4Z)-2-methyl-5-(methylideneamino)hexa-2,4-dienoic acid has a molecular weight of 153.18 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-2-methyl-5-(methylideneamino)hexa-2,4-dienoic acid is sourced from PubChem (CID 134400268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).