(2E)-2-(2-iminoethyl)hexa-2,4-dienoic acid

C8H11NO2 — CID 90751275

IUPAC(2E)-2-(2-iminoethyl)hexa-2,4-dienoic acid
SMILES[H]/N=C/C/C(=C\C=CC)C(=O)O
InChIInChI=1S/C8H11NO2/c1-2-3-4-7(5-6-9)8(10)11/h2-4,6,9H,5H2,1H3,(H,10,11)/b3-2?,7-4+,9-6+
InChIKeyPMTRBXWAKRWBMZ-ZQLRFYQASA-N
MW153.18 g/mol
LogP1.61
Rot. Bonds4

About (2E)-2-(2-iminoethyl)hexa-2,4-dienoic acid

(2E)-2-(2-iminoethyl)hexa-2,4-dienoic acid (PubChem CID 90751275) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is (2E)-2-(2-iminoethyl)hexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E)-2-(2-iminoethyl)hexa-2,4-dienoic acid
PubChem CID90751275
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name(2E)-2-(2-iminoethyl)hexa-2,4-dienoic acid
SMILES[H]/N=C/C/C(=C\C=CC)C(=O)O
InChIInChI=1S/C8H11NO2/c1-2-3-4-7(5-6-9)8(10)11/h2-4,6,9H,5H2,1H3,(H,10,11)/b3-2?,7-4+,9-6+
InChIKeyPMTRBXWAKRWBMZ-ZQLRFYQASA-N
XLogP1.61
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.61
H-Bond Donors ≤ 52
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

2,5-Dimethanimidoylcyclopenta-1,4-diene-1-carboxylic acid
CID 90865098
4-Methanimidoylcyclohexa-1,5-diene-1-carboxylic acid
CID 91356816
(Z,2E)-2-(1-iminopropan-2-ylidene)pent-3-enoic acid
CID 118687435
(2E)-2-ethanimidoylhexa-2,5-dienoic acid
CID 123214329
2-(2-Iminoethylidene)pent-3-enoic acid
CID 123230780
8-Imino-5,6-dimethylocta-2,5-dienoic acid
CID 123533250
2-Ethylidene-5-iminopent-3-enoic acid
CID 123689106
7-Imino-5-methylcyclohepta-1,3,5-triene-1-carboxylic acid
CID 123908106
(Z,2E)-2-ethylidene-5-methyliminopent-3-enoic acid
CID 124175261
(Z,2E)-2-(2-methyliminoethylidene)pent-3-enoic acid
CID 126486824
(Z,2E)-2-(2-iminoethylidene)pent-3-enoic acid
CID 126486880
(2E,4Z)-6-imino-4-methanimidoylhexa-2,4-dienoic acid
CID 134233755

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(2-iminoethyl)hexa-2,4-dienoic acid?
The IUPAC name of (2E)-2-(2-iminoethyl)hexa-2,4-dienoic acid (CID 90751275) is (2E)-2-(2-iminoethyl)hexa-2,4-dienoic acid.
What is the SMILES notation for (2E)-2-(2-iminoethyl)hexa-2,4-dienoic acid?
The canonical SMILES for (2E)-2-(2-iminoethyl)hexa-2,4-dienoic acid is [H]/N=C/C/C(=C\C=CC)C(=O)O.
What is the InChIKey of (2E)-2-(2-iminoethyl)hexa-2,4-dienoic acid?
The InChIKey is PMTRBXWAKRWBMZ-ZQLRFYQASA-N. The full InChI is InChI=1S/C8H11NO2/c1-2-3-4-7(5-6-9)8(10)11/h2-4,6,9H,5H2,1H3,(H,10,11)/b3-2?,7-4+,9-6+.
What are the key properties of (2E)-2-(2-iminoethyl)hexa-2,4-dienoic acid?
(2E)-2-(2-iminoethyl)hexa-2,4-dienoic acid has a molecular weight of 153.18 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(2-iminoethyl)hexa-2,4-dienoic acid is sourced from PubChem (CID 90751275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).