2-(5-methylcyclohexa-1,3-dien-1-yl)-2-morpholin-4-ylacetic acid

C13H19NO3 — CID 91041574

IUPAC2-(5-methylcyclohexa-1,3-dien-1-yl)-2-morpholin-4-ylacetic acid
SMILESCC1C=CC=C(C(C(=O)O)N2CCOCC2)C1
InChIInChI=1S/C13H19NO3/c1-10-3-2-4-11(9-10)12(13(15)16)14-5-7-17-8-6-14/h2-4,10,12H,5-9H2,1H3,(H,15,16)
InChIKeyWAYLIWGYLUMXMF-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.29
Rot. Bonds3

About 2-(5-methylcyclohexa-1,3-dien-1-yl)-2-morpholin-4-ylacetic acid

2-(5-methylcyclohexa-1,3-dien-1-yl)-2-morpholin-4-ylacetic acid (PubChem CID 91041574) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-(5-methylcyclohexa-1,3-dien-1-yl)-2-morpholin-4-ylacetic acid.

Molecular Properties

Compound Name2-(5-methylcyclohexa-1,3-dien-1-yl)-2-morpholin-4-ylacetic acid
PubChem CID91041574
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-(5-methylcyclohexa-1,3-dien-1-yl)-2-morpholin-4-ylacetic acid
SMILESCC1C=CC=C(C(C(=O)O)N2CCOCC2)C1
InChIInChI=1S/C13H19NO3/c1-10-3-2-4-11(9-10)12(13(15)16)14-5-7-17-8-6-14/h2-4,10,12H,5-9H2,1H3,(H,15,16)
InChIKeyWAYLIWGYLUMXMF-UHFFFAOYSA-N
XLogP1.29
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methylcyclohexa-1,3-dien-1-yl)-2-morpholin-4-ylacetic acid?
The IUPAC name of 2-(5-methylcyclohexa-1,3-dien-1-yl)-2-morpholin-4-ylacetic acid (CID 91041574) is 2-(5-methylcyclohexa-1,3-dien-1-yl)-2-morpholin-4-ylacetic acid.
What is the SMILES notation for 2-(5-methylcyclohexa-1,3-dien-1-yl)-2-morpholin-4-ylacetic acid?
The canonical SMILES for 2-(5-methylcyclohexa-1,3-dien-1-yl)-2-morpholin-4-ylacetic acid is CC1C=CC=C(C(C(=O)O)N2CCOCC2)C1.
What is the InChIKey of 2-(5-methylcyclohexa-1,3-dien-1-yl)-2-morpholin-4-ylacetic acid?
The InChIKey is WAYLIWGYLUMXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-10-3-2-4-11(9-10)12(13(15)16)14-5-7-17-8-6-14/h2-4,10,12H,5-9H2,1H3,(H,15,16).
What are the key properties of 2-(5-methylcyclohexa-1,3-dien-1-yl)-2-morpholin-4-ylacetic acid?
2-(5-methylcyclohexa-1,3-dien-1-yl)-2-morpholin-4-ylacetic acid has a molecular weight of 237.30 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylcyclohexa-1,3-dien-1-yl)-2-morpholin-4-ylacetic acid is sourced from PubChem (CID 91041574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).