(2Z,4Z)-2-ethenyl-3-hydroxy-6-(methylideneamino)hexa-2,4-dienoic acid

C9H11NO3 — CID 135234523

IUPAC(2Z,4Z)-2-ethenyl-3-hydroxy-6-(methylideneamino)hexa-2,4-dienoic acid
SMILESC=C/C(C(=O)O)=C(O)\C=C/CN=C
InChIInChI=1S/C9H11NO3/c1-3-7(9(12)13)8(11)5-4-6-10-2/h3-5,11H,1-2,6H2,(H,12,13)/b5-4-,8-7-
InChIKeyBKLJWAWAIFQDPH-UTOQUPLUSA-N
MW181.19 g/mol
LogP1.33
Rot. Bonds5

About (2Z,4Z)-2-ethenyl-3-hydroxy-6-(methylideneamino)hexa-2,4-dienoic acid

(2Z,4Z)-2-ethenyl-3-hydroxy-6-(methylideneamino)hexa-2,4-dienoic acid (PubChem CID 135234523) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is (2Z,4Z)-2-ethenyl-3-hydroxy-6-(methylideneamino)hexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4Z)-2-ethenyl-3-hydroxy-6-(methylideneamino)hexa-2,4-dienoic acid
PubChem CID135234523
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name(2Z,4Z)-2-ethenyl-3-hydroxy-6-(methylideneamino)hexa-2,4-dienoic acid
SMILESC=C/C(C(=O)O)=C(O)\C=C/CN=C
InChIInChI=1S/C9H11NO3/c1-3-7(9(12)13)8(11)5-4-6-10-2/h3-5,11H,1-2,6H2,(H,12,13)/b5-4-,8-7-
InChIKeyBKLJWAWAIFQDPH-UTOQUPLUSA-N
XLogP1.33
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

(Z)-2-[(Z)-but-1-enyl]-3-ethenylbut-2-enedioic acid
CID 142315455
(Z)-2-[(Z)-but-1-enyl]-3-ethenylbut-2-enedioic acid;ethane
CID 142315454
(2Z)-3-acetyl-2-ethenylpenta-2,4-dienoic acid;ethane
CID 166529306
(Z)-3-ethenyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enoic acid
CID 168936695
hepta-2,5-dienediamide;prop-2-enoic acid
CID 159289765
buta-1,3-diene;propanedioic acid
CID 122461573
N-[(E)-but-2-enyl]methanimine
CID 18710621
3-(methylideneamino)prop-1-en-1-amine
CID 173404308
buta-1,3-diene;(E)-pent-3-enoic acid
CID 140509123
N-[(E)-3-methylsulfanylprop-2-enyl]methanimine
CID 118675776
4-amino-4-oxobut-2-enoic acid;buta-1,3-diene
CID 173116521
azane;prop-2-enoic acid
CID 173158019

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-2-ethenyl-3-hydroxy-6-(methylideneamino)hexa-2,4-dienoic acid?
The IUPAC name of (2Z,4Z)-2-ethenyl-3-hydroxy-6-(methylideneamino)hexa-2,4-dienoic acid (CID 135234523) is (2Z,4Z)-2-ethenyl-3-hydroxy-6-(methylideneamino)hexa-2,4-dienoic acid.
What is the SMILES notation for (2Z,4Z)-2-ethenyl-3-hydroxy-6-(methylideneamino)hexa-2,4-dienoic acid?
The canonical SMILES for (2Z,4Z)-2-ethenyl-3-hydroxy-6-(methylideneamino)hexa-2,4-dienoic acid is C=C/C(C(=O)O)=C(O)\C=C/CN=C.
What is the InChIKey of (2Z,4Z)-2-ethenyl-3-hydroxy-6-(methylideneamino)hexa-2,4-dienoic acid?
The InChIKey is BKLJWAWAIFQDPH-UTOQUPLUSA-N. The full InChI is InChI=1S/C9H11NO3/c1-3-7(9(12)13)8(11)5-4-6-10-2/h3-5,11H,1-2,6H2,(H,12,13)/b5-4-,8-7-.
What are the key properties of (2Z,4Z)-2-ethenyl-3-hydroxy-6-(methylideneamino)hexa-2,4-dienoic acid?
(2Z,4Z)-2-ethenyl-3-hydroxy-6-(methylideneamino)hexa-2,4-dienoic acid has a molecular weight of 181.19 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-2-ethenyl-3-hydroxy-6-(methylideneamino)hexa-2,4-dienoic acid is sourced from PubChem (CID 135234523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).