4-[2-[2-(aminomethyl)-2,4,4-trimethylpentanoyl]oxyethoxy]-4-oxobutanoic acid

C15H27NO6 — CID 134503020

IUPAC4-[2-[2-(aminomethyl)-2,4,4-trimethylpentanoyl]oxyethoxy]-4-oxobutanoic acid
SMILESCC(C)(C)CC(C)(CN)C(=O)OCCOC(=O)CCC(=O)O
InChIInChI=1S/C15H27NO6/c1-14(2,3)9-15(4,10-16)13(20)22-8-7-21-12(19)6-5-11(17)18/h5-10,16H2,1-4H3,(H,17,18)
InChIKeyQFXGLTRZSRZHPA-UHFFFAOYSA-N
MW317.38 g/mol
LogP1.34
Rot. Bonds9

About 4-[2-[2-(aminomethyl)-2,4,4-trimethylpentanoyl]oxyethoxy]-4-oxobutanoic acid

4-[2-[2-(aminomethyl)-2,4,4-trimethylpentanoyl]oxyethoxy]-4-oxobutanoic acid (PubChem CID 134503020) has the molecular formula C15H27NO6 and a molecular weight of 317.38 g/mol. Its IUPAC name is 4-[2-[2-(aminomethyl)-2,4,4-trimethylpentanoyl]oxyethoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[2-(aminomethyl)-2,4,4-trimethylpentanoyl]oxyethoxy]-4-oxobutanoic acid
PubChem CID134503020
Molecular FormulaC15H27NO6
Molecular Weight317.38 g/mol
Exact Mass317.18
IUPAC Name4-[2-[2-(aminomethyl)-2,4,4-trimethylpentanoyl]oxyethoxy]-4-oxobutanoic acid
SMILESCC(C)(C)CC(C)(CN)C(=O)OCCOC(=O)CCC(=O)O
InChIInChI=1S/C15H27NO6/c1-14(2,3)9-15(4,10-16)13(20)22-8-7-21-12(19)6-5-11(17)18/h5-10,16H2,1-4H3,(H,17,18)
InChIKeyQFXGLTRZSRZHPA-UHFFFAOYSA-N
XLogP1.34
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxy]-4-oxobutanoic acid
CID 89151668
4-oxo-4-[2-(2,2,3,3-tetramethylbutanoyloxy)ethoxy]butanoic acid
CID 146297894
4-[2-(2,2-dimethylpentanoyloxy)ethoxy]-4-oxobutanoic acid
CID 122578414
4-[4-(2,2-dimethylbutanoyloxy)butoxy]-4-oxobutanoic acid
CID 58715917
4-[3-(2-ethyl-2-methylheptanoyl)oxypropoxy]-4-oxobutanoic acid
CID 88551530
4-O-[2-[2-(2-aminopropan-2-yl)-2,4,4-trimethylpentanoyl]oxyethyl] 1-O-methyl butanedioate
CID 163816956
4-oxo-4-(2,2,4,6,6-pentamethylheptan-4-yloxy)butanoic acid
CID 172815297
2-(2,2-dimethylpropanoyloxy)ethyl 4-oxopentanoate
CID 122591225
2-(2,2-dimethylpropanoyloxy)ethyl 4,4-dimethylpentanoate
CID 177089265
4-[3-(2-methylbutan-2-yloxy)-3-oxopropoxy]-4-oxobutanoic acid
CID 20776605
4-(2-bromoethoxy)-4-oxobutanoic acid
CID 3289614
4-[2-(2-tert-butyl-4-methylpent-3-enoyl)oxyethoxy]-4-oxobutanoic acid
CID 88908690

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(aminomethyl)-2,4,4-trimethylpentanoyl]oxyethoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[2-(aminomethyl)-2,4,4-trimethylpentanoyl]oxyethoxy]-4-oxobutanoic acid (CID 134503020) is 4-[2-[2-(aminomethyl)-2,4,4-trimethylpentanoyl]oxyethoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[2-(aminomethyl)-2,4,4-trimethylpentanoyl]oxyethoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[2-(aminomethyl)-2,4,4-trimethylpentanoyl]oxyethoxy]-4-oxobutanoic acid is CC(C)(C)CC(C)(CN)C(=O)OCCOC(=O)CCC(=O)O.
What is the InChIKey of 4-[2-[2-(aminomethyl)-2,4,4-trimethylpentanoyl]oxyethoxy]-4-oxobutanoic acid?
The InChIKey is QFXGLTRZSRZHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO6/c1-14(2,3)9-15(4,10-16)13(20)22-8-7-21-12(19)6-5-11(17)18/h5-10,16H2,1-4H3,(H,17,18).
What are the key properties of 4-[2-[2-(aminomethyl)-2,4,4-trimethylpentanoyl]oxyethoxy]-4-oxobutanoic acid?
4-[2-[2-(aminomethyl)-2,4,4-trimethylpentanoyl]oxyethoxy]-4-oxobutanoic acid has a molecular weight of 317.38 g/mol, XLogP of 1.34, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(aminomethyl)-2,4,4-trimethylpentanoyl]oxyethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 134503020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).