2-methyl-4-morpholin-4-ylbut-2-enoic acid

C9H15NO3 — CID 57205769

IUPAC2-methyl-4-morpholin-4-ylbut-2-enoic acid
SMILESCC(=CCN1CCOCC1)C(=O)O
InChIInChI=1S/C9H15NO3/c1-8(9(11)12)2-3-10-4-6-13-7-5-10/h2H,3-7H2,1H3,(H,11,12)
InChIKeyHWADUVBBMUQDBW-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.35
Rot. Bonds3

About 2-methyl-4-morpholin-4-ylbut-2-enoic acid

2-methyl-4-morpholin-4-ylbut-2-enoic acid (PubChem CID 57205769) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 2-methyl-4-morpholin-4-ylbut-2-enoic acid.

Molecular Properties

Compound Name2-methyl-4-morpholin-4-ylbut-2-enoic acid
PubChem CID57205769
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name2-methyl-4-morpholin-4-ylbut-2-enoic acid
SMILESCC(=CCN1CCOCC1)C(=O)O
InChIInChI=1S/C9H15NO3/c1-8(9(11)12)2-3-10-4-6-13-7-5-10/h2H,3-7H2,1H3,(H,11,12)
InChIKeyHWADUVBBMUQDBW-UHFFFAOYSA-N
XLogP0.35
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(Morpholinomethyl)acrylic acid
CID 10397232
(2E)-4-(morpholin-4-yl)but-2-enoic acid hydrochloride
CID 75481716
(E)-4-morpholinobut-2-enoic acid
CID 22466617
ethyl (E)-2-methyl-4-morpholin-4-ylbut-2-enoate
CID 11481293
(E)-2-methyl-5-morpholin-4-ylpent-2-enoic acid
CID 19428816
(E)-2-methyl-4-morpholin-4-ylpent-2-enoic acid
CID 19881474
(E)-2-methyl-3-morpholin-4-ylprop-2-enoic acid
CID 20321489
4-Morpholin-4-ylbut-2-enoic acid
CID 54046912
Morpholinomethacrylic acid
CID 54398762
2-Methyl-5-morpholin-4-ylpent-2-enoic acid
CID 57216518
2-Methyl-4-morpholin-4-ylpent-2-enoic acid
CID 66586720
(E)-2-methyl-3-morpholin-4-ylbut-2-enoic acid
CID 66776820

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-morpholin-4-ylbut-2-enoic acid?
The IUPAC name of 2-methyl-4-morpholin-4-ylbut-2-enoic acid (CID 57205769) is 2-methyl-4-morpholin-4-ylbut-2-enoic acid.
What is the SMILES notation for 2-methyl-4-morpholin-4-ylbut-2-enoic acid?
The canonical SMILES for 2-methyl-4-morpholin-4-ylbut-2-enoic acid is CC(=CCN1CCOCC1)C(=O)O.
What is the InChIKey of 2-methyl-4-morpholin-4-ylbut-2-enoic acid?
The InChIKey is HWADUVBBMUQDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-8(9(11)12)2-3-10-4-6-13-7-5-10/h2H,3-7H2,1H3,(H,11,12).
What are the key properties of 2-methyl-4-morpholin-4-ylbut-2-enoic acid?
2-methyl-4-morpholin-4-ylbut-2-enoic acid has a molecular weight of 185.22 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-morpholin-4-ylbut-2-enoic acid is sourced from PubChem (CID 57205769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).