(2E,4Z)-6-imino-2-methylhepta-2,4-dienoic acid

C8H11NO2 — CID 146589417

IUPAC(2E,4Z)-6-imino-2-methylhepta-2,4-dienoic acid
SMILES[H]/N=C(C)/C=C\C=C(/C)C(=O)O
InChIInChI=1S/C8H11NO2/c1-6(8(10)11)4-3-5-7(2)9/h3-5,9H,1-2H3,(H,10,11)/b5-3-,6-4+,9-7+
InChIKeyBLNOWZCNRVMXOC-YEOFQOCRSA-N
MW153.18 g/mol
LogP1.61
Rot. Bonds3

About (2E,4Z)-6-imino-2-methylhepta-2,4-dienoic acid

(2E,4Z)-6-imino-2-methylhepta-2,4-dienoic acid (PubChem CID 146589417) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is (2E,4Z)-6-imino-2-methylhepta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4Z)-6-imino-2-methylhepta-2,4-dienoic acid
PubChem CID146589417
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name(2E,4Z)-6-imino-2-methylhepta-2,4-dienoic acid
SMILES[H]/N=C(C)/C=C\C=C(/C)C(=O)O
InChIInChI=1S/C8H11NO2/c1-6(8(10)11)4-3-5-7(2)9/h3-5,9H,1-2H3,(H,10,11)/b5-3-,6-4+,9-7+
InChIKeyBLNOWZCNRVMXOC-YEOFQOCRSA-N
XLogP1.61
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-6-imino-2-methylhepta-2,4-dienoic acid?
The IUPAC name of (2E,4Z)-6-imino-2-methylhepta-2,4-dienoic acid (CID 146589417) is (2E,4Z)-6-imino-2-methylhepta-2,4-dienoic acid.
What is the SMILES notation for (2E,4Z)-6-imino-2-methylhepta-2,4-dienoic acid?
The canonical SMILES for (2E,4Z)-6-imino-2-methylhepta-2,4-dienoic acid is [H]/N=C(C)/C=C\C=C(/C)C(=O)O.
What is the InChIKey of (2E,4Z)-6-imino-2-methylhepta-2,4-dienoic acid?
The InChIKey is BLNOWZCNRVMXOC-YEOFQOCRSA-N. The full InChI is InChI=1S/C8H11NO2/c1-6(8(10)11)4-3-5-7(2)9/h3-5,9H,1-2H3,(H,10,11)/b5-3-,6-4+,9-7+.
What are the key properties of (2E,4Z)-6-imino-2-methylhepta-2,4-dienoic acid?
(2E,4Z)-6-imino-2-methylhepta-2,4-dienoic acid has a molecular weight of 153.18 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-6-imino-2-methylhepta-2,4-dienoic acid is sourced from PubChem (CID 146589417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).