2-[4-(4-methylpentyl)morpholin-4-ium-4-yl]acetic acid

C12H24NO3+ — CID 20671716

IUPAC2-[4-(4-methylpentyl)morpholin-4-ium-4-yl]acetic acid
SMILESCC(C)CCC[N+]1(CC(=O)O)CCOCC1
InChIInChI=1S/C12H23NO3/c1-11(2)4-3-5-13(10-12(14)15)6-8-16-9-7-13/h11H,3-10H2,1-2H3/p+1
InChIKeyUGJSPMQEFRQGLU-UHFFFAOYSA-O
MW230.33 g/mol
LogP1.35
Rot. Bonds6

About 2-[4-(4-methylpentyl)morpholin-4-ium-4-yl]acetic acid

2-[4-(4-methylpentyl)morpholin-4-ium-4-yl]acetic acid (PubChem CID 20671716) has the molecular formula C12H24NO3+ and a molecular weight of 230.33 g/mol. Its IUPAC name is 2-[4-(4-methylpentyl)morpholin-4-ium-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-methylpentyl)morpholin-4-ium-4-yl]acetic acid
PubChem CID20671716
Molecular FormulaC12H24NO3+
Molecular Weight230.33 g/mol
Exact Mass230.18
IUPAC Name2-[4-(4-methylpentyl)morpholin-4-ium-4-yl]acetic acid
SMILESCC(C)CCC[N+]1(CC(=O)O)CCOCC1
InChIInChI=1S/C12H23NO3/c1-11(2)4-3-5-13(10-12(14)15)6-8-16-9-7-13/h11H,3-10H2,1-2H3/p+1
InChIKeyUGJSPMQEFRQGLU-UHFFFAOYSA-O
XLogP1.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylpentyl)morpholin-4-ium-4-yl]acetic acid?
The IUPAC name of 2-[4-(4-methylpentyl)morpholin-4-ium-4-yl]acetic acid (CID 20671716) is 2-[4-(4-methylpentyl)morpholin-4-ium-4-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-methylpentyl)morpholin-4-ium-4-yl]acetic acid?
The canonical SMILES for 2-[4-(4-methylpentyl)morpholin-4-ium-4-yl]acetic acid is CC(C)CCC[N+]1(CC(=O)O)CCOCC1.
What is the InChIKey of 2-[4-(4-methylpentyl)morpholin-4-ium-4-yl]acetic acid?
The InChIKey is UGJSPMQEFRQGLU-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H23NO3/c1-11(2)4-3-5-13(10-12(14)15)6-8-16-9-7-13/h11H,3-10H2,1-2H3/p+1.
What are the key properties of 2-[4-(4-methylpentyl)morpholin-4-ium-4-yl]acetic acid?
2-[4-(4-methylpentyl)morpholin-4-ium-4-yl]acetic acid has a molecular weight of 230.33 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylpentyl)morpholin-4-ium-4-yl]acetic acid is sourced from PubChem (CID 20671716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).