(2E)-2-methyl-3-morpholin-4-ylhexa-2,5-dienoic acid

C11H17NO3 — CID 69340388

IUPAC(2E)-2-methyl-3-morpholin-4-ylhexa-2,5-dienoic acid
SMILESC=CC/C(=C(/C)C(=O)O)N1CCOCC1
InChIInChI=1S/C11H17NO3/c1-3-4-10(9(2)11(13)14)12-5-7-15-8-6-12/h3H,1,4-8H2,2H3,(H,13,14)/b10-9+
InChIKeyRWQBVLBUETUGNU-MDZDMXLPSA-N
MW211.26 g/mol
LogP1.25
Rot. Bonds4

About (2E)-2-methyl-3-morpholin-4-ylhexa-2,5-dienoic acid

(2E)-2-methyl-3-morpholin-4-ylhexa-2,5-dienoic acid (PubChem CID 69340388) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is (2E)-2-methyl-3-morpholin-4-ylhexa-2,5-dienoic acid.

Molecular Properties

Compound Name(2E)-2-methyl-3-morpholin-4-ylhexa-2,5-dienoic acid
PubChem CID69340388
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name(2E)-2-methyl-3-morpholin-4-ylhexa-2,5-dienoic acid
SMILESC=CC/C(=C(/C)C(=O)O)N1CCOCC1
InChIInChI=1S/C11H17NO3/c1-3-4-10(9(2)11(13)14)12-5-7-15-8-6-12/h3H,1,4-8H2,2H3,(H,13,14)/b10-9+
InChIKeyRWQBVLBUETUGNU-MDZDMXLPSA-N
XLogP1.25
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-2-methyl-3-morpholin-4-ylhexa-2,5-dienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-methyl-5-morpholin-4-ylpent-2-enoic acid
CID 19428816
(E)-2-methyl-4-morpholin-4-ylpent-2-enoic acid
CID 19881474
2-Methyl-5-morpholin-4-ylpent-2-enoic acid
CID 57216518
3-[Bis(2-methoxyethyl)amino]-2-methylpent-2-enoic acid
CID 57251076
2-Methyl-3-morpholin-4-ylpent-2-enoic acid
CID 57252066
(E)-2-methyl-3-morpholin-4-ylpent-2-enoic acid
CID 66586719
2-Methyl-4-morpholin-4-ylpent-2-enoic acid
CID 66586720
(E)-3-hydroxy-2-methylpent-2-enoic acid;(E)-2-methyl-3-morpholin-4-ylpent-2-enoic acid
CID 67637264
5-Hydroxy-2-methylpent-2-enoic acid;2-methyl-5-morpholin-4-ylpent-2-enoic acid
CID 67637268
2-Methyl-4-morpholin-4-ylhexa-2,5-dienoic acid
CID 69340391
3-Methyl-2-morpholin-4-ylpent-2-enoic acid
CID 70584595
(E)-3-[(2R)-4-tert-butylmorpholin-2-yl]-2-methylprop-2-enoic acid
CID 139341810

Frequently Asked Questions

What is the IUPAC name of (2E)-2-methyl-3-morpholin-4-ylhexa-2,5-dienoic acid?
The IUPAC name of (2E)-2-methyl-3-morpholin-4-ylhexa-2,5-dienoic acid (CID 69340388) is (2E)-2-methyl-3-morpholin-4-ylhexa-2,5-dienoic acid.
What is the SMILES notation for (2E)-2-methyl-3-morpholin-4-ylhexa-2,5-dienoic acid?
The canonical SMILES for (2E)-2-methyl-3-morpholin-4-ylhexa-2,5-dienoic acid is C=CC/C(=C(/C)C(=O)O)N1CCOCC1.
What is the InChIKey of (2E)-2-methyl-3-morpholin-4-ylhexa-2,5-dienoic acid?
The InChIKey is RWQBVLBUETUGNU-MDZDMXLPSA-N. The full InChI is InChI=1S/C11H17NO3/c1-3-4-10(9(2)11(13)14)12-5-7-15-8-6-12/h3H,1,4-8H2,2H3,(H,13,14)/b10-9+.
What are the key properties of (2E)-2-methyl-3-morpholin-4-ylhexa-2,5-dienoic acid?
(2E)-2-methyl-3-morpholin-4-ylhexa-2,5-dienoic acid has a molecular weight of 211.26 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-methyl-3-morpholin-4-ylhexa-2,5-dienoic acid is sourced from PubChem (CID 69340388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).