(2E,4Z)-2-(3-iminobut-1-en-2-yl)hexa-2,4-dienoic acid

C10H13NO2 — CID 130197460

IUPAC(2E,4Z)-2-(3-iminobut-1-en-2-yl)hexa-2,4-dienoic acid
SMILES[H]/N=C(\C)C(=C)/C(=C\C=C/C)C(=O)O
InChIInChI=1S/C10H13NO2/c1-4-5-6-9(10(12)13)7(2)8(3)11/h4-6,11H,2H2,1,3H3,(H,12,13)/b5-4-,9-6+,11-8+
InChIKeyPGKYWAOLQOTUPE-PGYQPCJDSA-N
MW179.22 g/mol
LogP2.17
Rot. Bonds4

About (2E,4Z)-2-(3-iminobut-1-en-2-yl)hexa-2,4-dienoic acid

(2E,4Z)-2-(3-iminobut-1-en-2-yl)hexa-2,4-dienoic acid (PubChem CID 130197460) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is (2E,4Z)-2-(3-iminobut-1-en-2-yl)hexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4Z)-2-(3-iminobut-1-en-2-yl)hexa-2,4-dienoic acid
PubChem CID130197460
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name(2E,4Z)-2-(3-iminobut-1-en-2-yl)hexa-2,4-dienoic acid
SMILES[H]/N=C(\C)C(=C)/C(=C\C=C/C)C(=O)O
InChIInChI=1S/C10H13NO2/c1-4-5-6-9(10(12)13)7(2)8(3)11/h4-6,11H,2H2,1,3H3,(H,12,13)/b5-4-,9-6+,11-8+
InChIKeyPGKYWAOLQOTUPE-PGYQPCJDSA-N
XLogP2.17
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 52.17
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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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-2-(3-iminobut-1-en-2-yl)hexa-2,4-dienoic acid?
The IUPAC name of (2E,4Z)-2-(3-iminobut-1-en-2-yl)hexa-2,4-dienoic acid (CID 130197460) is (2E,4Z)-2-(3-iminobut-1-en-2-yl)hexa-2,4-dienoic acid.
What is the SMILES notation for (2E,4Z)-2-(3-iminobut-1-en-2-yl)hexa-2,4-dienoic acid?
The canonical SMILES for (2E,4Z)-2-(3-iminobut-1-en-2-yl)hexa-2,4-dienoic acid is [H]/N=C(\C)C(=C)/C(=C\C=C/C)C(=O)O.
What is the InChIKey of (2E,4Z)-2-(3-iminobut-1-en-2-yl)hexa-2,4-dienoic acid?
The InChIKey is PGKYWAOLQOTUPE-PGYQPCJDSA-N. The full InChI is InChI=1S/C10H13NO2/c1-4-5-6-9(10(12)13)7(2)8(3)11/h4-6,11H,2H2,1,3H3,(H,12,13)/b5-4-,9-6+,11-8+.
What are the key properties of (2E,4Z)-2-(3-iminobut-1-en-2-yl)hexa-2,4-dienoic acid?
(2E,4Z)-2-(3-iminobut-1-en-2-yl)hexa-2,4-dienoic acid has a molecular weight of 179.22 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-2-(3-iminobut-1-en-2-yl)hexa-2,4-dienoic acid is sourced from PubChem (CID 130197460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).