4-(3,3-dimethylmorpholin-4-yl)-3-methylbut-2-enoic acid

C11H19NO3 — CID 77006420

IUPAC4-(3,3-dimethylmorpholin-4-yl)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CN1CCOCC1(C)C
InChIInChI=1S/C11H19NO3/c1-9(6-10(13)14)7-12-4-5-15-8-11(12,2)3/h6H,4-5,7-8H2,1-3H3,(H,13,14)
InChIKeyWSCITUQLYLDRDI-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.13
Rot. Bonds3

About 4-(3,3-dimethylmorpholin-4-yl)-3-methylbut-2-enoic acid

4-(3,3-dimethylmorpholin-4-yl)-3-methylbut-2-enoic acid (PubChem CID 77006420) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 4-(3,3-dimethylmorpholin-4-yl)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(3,3-dimethylmorpholin-4-yl)-3-methylbut-2-enoic acid
PubChem CID77006420
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name4-(3,3-dimethylmorpholin-4-yl)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CN1CCOCC1(C)C
InChIInChI=1S/C11H19NO3/c1-9(6-10(13)14)7-12-4-5-15-8-11(12,2)3/h6H,4-5,7-8H2,1-3H3,(H,13,14)
InChIKeyWSCITUQLYLDRDI-UHFFFAOYSA-N
XLogP1.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.13
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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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylmorpholin-4-yl)-3-methylbut-2-enoic acid?
The IUPAC name of 4-(3,3-dimethylmorpholin-4-yl)-3-methylbut-2-enoic acid (CID 77006420) is 4-(3,3-dimethylmorpholin-4-yl)-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-(3,3-dimethylmorpholin-4-yl)-3-methylbut-2-enoic acid?
The canonical SMILES for 4-(3,3-dimethylmorpholin-4-yl)-3-methylbut-2-enoic acid is CC(=CC(=O)O)CN1CCOCC1(C)C.
What is the InChIKey of 4-(3,3-dimethylmorpholin-4-yl)-3-methylbut-2-enoic acid?
The InChIKey is WSCITUQLYLDRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-9(6-10(13)14)7-12-4-5-15-8-11(12,2)3/h6H,4-5,7-8H2,1-3H3,(H,13,14).
What are the key properties of 4-(3,3-dimethylmorpholin-4-yl)-3-methylbut-2-enoic acid?
4-(3,3-dimethylmorpholin-4-yl)-3-methylbut-2-enoic acid has a molecular weight of 213.28 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylmorpholin-4-yl)-3-methylbut-2-enoic acid is sourced from PubChem (CID 77006420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).