2-(diethylamino)-5-methylhexa-2,4-dienoic acid

C11H19NO2 — CID 87674182

IUPAC2-(diethylamino)-5-methylhexa-2,4-dienoic acid
SMILESCCN(CC)C(=CC=C(C)C)C(=O)O
InChIInChI=1S/C11H19NO2/c1-5-12(6-2)10(11(13)14)8-7-9(3)4/h7-8H,5-6H2,1-4H3,(H,13,14)
InChIKeyJOQOERMRIXCHRD-UHFFFAOYSA-N
MW197.28 g/mol
LogP2.26
Rot. Bonds5

About 2-(diethylamino)-5-methylhexa-2,4-dienoic acid

2-(diethylamino)-5-methylhexa-2,4-dienoic acid (PubChem CID 87674182) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 2-(diethylamino)-5-methylhexa-2,4-dienoic acid.

Molecular Properties

Compound Name2-(diethylamino)-5-methylhexa-2,4-dienoic acid
PubChem CID87674182
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name2-(diethylamino)-5-methylhexa-2,4-dienoic acid
SMILESCCN(CC)C(=CC=C(C)C)C(=O)O
InChIInChI=1S/C11H19NO2/c1-5-12(6-2)10(11(13)14)8-7-9(3)4/h7-8H,5-6H2,1-4H3,(H,13,14)
InChIKeyJOQOERMRIXCHRD-UHFFFAOYSA-N
XLogP2.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 2-(diethylamino)-5-methylhexa-2,4-dienoic acid?
The IUPAC name of 2-(diethylamino)-5-methylhexa-2,4-dienoic acid (CID 87674182) is 2-(diethylamino)-5-methylhexa-2,4-dienoic acid.
What is the SMILES notation for 2-(diethylamino)-5-methylhexa-2,4-dienoic acid?
The canonical SMILES for 2-(diethylamino)-5-methylhexa-2,4-dienoic acid is CCN(CC)C(=CC=C(C)C)C(=O)O.
What is the InChIKey of 2-(diethylamino)-5-methylhexa-2,4-dienoic acid?
The InChIKey is JOQOERMRIXCHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-5-12(6-2)10(11(13)14)8-7-9(3)4/h7-8H,5-6H2,1-4H3,(H,13,14).
What are the key properties of 2-(diethylamino)-5-methylhexa-2,4-dienoic acid?
2-(diethylamino)-5-methylhexa-2,4-dienoic acid has a molecular weight of 197.28 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-5-methylhexa-2,4-dienoic acid is sourced from PubChem (CID 87674182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).