(4E)-4-[(methylideneamino)methylidene]-3-(2-methylpropyl)hex-5-enoic acid

C12H19NO2 — CID 165405457

IUPAC(4E)-4-[(methylideneamino)methylidene]-3-(2-methylpropyl)hex-5-enoic acid
SMILESC=C/C(=C\N=C)C(CC(=O)O)CC(C)C
InChIInChI=1S/C12H19NO2/c1-5-10(8-13-4)11(6-9(2)3)7-12(14)15/h5,8-9,11H,1,4,6-7H2,2-3H3,(H,14,15)/b10-8+
InChIKeyNQGYLQXNVHPLCU-CSKARUKUSA-N
MW209.29 g/mol
LogP2.89
Rot. Bonds7

About (4E)-4-[(methylideneamino)methylidene]-3-(2-methylpropyl)hex-5-enoic acid

(4E)-4-[(methylideneamino)methylidene]-3-(2-methylpropyl)hex-5-enoic acid (PubChem CID 165405457) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is (4E)-4-[(methylideneamino)methylidene]-3-(2-methylpropyl)hex-5-enoic acid.

Molecular Properties

Compound Name(4E)-4-[(methylideneamino)methylidene]-3-(2-methylpropyl)hex-5-enoic acid
PubChem CID165405457
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name(4E)-4-[(methylideneamino)methylidene]-3-(2-methylpropyl)hex-5-enoic acid
SMILESC=C/C(=C\N=C)C(CC(=O)O)CC(C)C
InChIInChI=1S/C12H19NO2/c1-5-10(8-13-4)11(6-9(2)3)7-12(14)15/h5,8-9,11H,1,4,6-7H2,2-3H3,(H,14,15)/b10-8+
InChIKeyNQGYLQXNVHPLCU-CSKARUKUSA-N
XLogP2.89
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(methylideneamino)methylidene]-3-(2-methylpropyl)hex-5-enoic acid?
The IUPAC name of (4E)-4-[(methylideneamino)methylidene]-3-(2-methylpropyl)hex-5-enoic acid (CID 165405457) is (4E)-4-[(methylideneamino)methylidene]-3-(2-methylpropyl)hex-5-enoic acid.
What is the SMILES notation for (4E)-4-[(methylideneamino)methylidene]-3-(2-methylpropyl)hex-5-enoic acid?
The canonical SMILES for (4E)-4-[(methylideneamino)methylidene]-3-(2-methylpropyl)hex-5-enoic acid is C=C/C(=C\N=C)C(CC(=O)O)CC(C)C.
What is the InChIKey of (4E)-4-[(methylideneamino)methylidene]-3-(2-methylpropyl)hex-5-enoic acid?
The InChIKey is NQGYLQXNVHPLCU-CSKARUKUSA-N. The full InChI is InChI=1S/C12H19NO2/c1-5-10(8-13-4)11(6-9(2)3)7-12(14)15/h5,8-9,11H,1,4,6-7H2,2-3H3,(H,14,15)/b10-8+.
What are the key properties of (4E)-4-[(methylideneamino)methylidene]-3-(2-methylpropyl)hex-5-enoic acid?
(4E)-4-[(methylideneamino)methylidene]-3-(2-methylpropyl)hex-5-enoic acid has a molecular weight of 209.29 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(methylideneamino)methylidene]-3-(2-methylpropyl)hex-5-enoic acid is sourced from PubChem (CID 165405457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).