(2E,4E)-3,4-dimethyl-2-(methyliminomethyl)hepta-2,4-dienoic acid

C11H17NO2 — CID 142397617

IUPAC(2E,4E)-3,4-dimethyl-2-(methyliminomethyl)hepta-2,4-dienoic acid
SMILESCC/C=C(C)/C(C)=C(\C=N\C)C(=O)O
InChIInChI=1S/C11H17NO2/c1-5-6-8(2)9(3)10(7-12-4)11(13)14/h6-7H,5H2,1-4H3,(H,13,14)/b8-6+,10-9+,12-7+
InChIKeyPNUJTSWRYDBKEU-NZTKFZGXSA-N
MW195.26 g/mol
LogP2.44
Rot. Bonds4

About (2E,4E)-3,4-dimethyl-2-(methyliminomethyl)hepta-2,4-dienoic acid

(2E,4E)-3,4-dimethyl-2-(methyliminomethyl)hepta-2,4-dienoic acid (PubChem CID 142397617) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is (2E,4E)-3,4-dimethyl-2-(methyliminomethyl)hepta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-3,4-dimethyl-2-(methyliminomethyl)hepta-2,4-dienoic acid
PubChem CID142397617
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name(2E,4E)-3,4-dimethyl-2-(methyliminomethyl)hepta-2,4-dienoic acid
SMILESCC/C=C(C)/C(C)=C(\C=N\C)C(=O)O
InChIInChI=1S/C11H17NO2/c1-5-6-8(2)9(3)10(7-12-4)11(13)14/h6-7H,5H2,1-4H3,(H,13,14)/b8-6+,10-9+,12-7+
InChIKeyPNUJTSWRYDBKEU-NZTKFZGXSA-N
XLogP2.44
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.44
H-Bond Donors ≤ 51
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,4E)-3,4-dimethyl-2-(methyliminomethyl)hepta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-3,4-dimethyl-2-(methyliminomethyl)hepta-2,4-dienoic acid (CID 142397617) is (2E,4E)-3,4-dimethyl-2-(methyliminomethyl)hepta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-3,4-dimethyl-2-(methyliminomethyl)hepta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-3,4-dimethyl-2-(methyliminomethyl)hepta-2,4-dienoic acid is CC/C=C(C)/C(C)=C(\C=N\C)C(=O)O.
What is the InChIKey of (2E,4E)-3,4-dimethyl-2-(methyliminomethyl)hepta-2,4-dienoic acid?
The InChIKey is PNUJTSWRYDBKEU-NZTKFZGXSA-N. The full InChI is InChI=1S/C11H17NO2/c1-5-6-8(2)9(3)10(7-12-4)11(13)14/h6-7H,5H2,1-4H3,(H,13,14)/b8-6+,10-9+,12-7+.
What are the key properties of (2E,4E)-3,4-dimethyl-2-(methyliminomethyl)hepta-2,4-dienoic acid?
(2E,4E)-3,4-dimethyl-2-(methyliminomethyl)hepta-2,4-dienoic acid has a molecular weight of 195.26 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-3,4-dimethyl-2-(methyliminomethyl)hepta-2,4-dienoic acid is sourced from PubChem (CID 142397617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).