2-[(2-methoxy-4-methylpentylidene)amino]acetic acid

C9H17NO3 — CID 91353274

IUPAC2-[(2-methoxy-4-methylpentylidene)amino]acetic acid
SMILESCOC(/C=N/CC(=O)O)CC(C)C
InChIInChI=1S/C9H17NO3/c1-7(2)4-8(13-3)5-10-6-9(11)12/h5,7-8H,4,6H2,1-3H3,(H,11,12)/b10-5+
InChIKeyAPXPFSTUVOSSOV-BJMVGYQFSA-N
MW187.24 g/mol
LogP1.20
Rot. Bonds6

About 2-[(2-methoxy-4-methylpentylidene)amino]acetic acid

2-[(2-methoxy-4-methylpentylidene)amino]acetic acid (PubChem CID 91353274) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 2-[(2-methoxy-4-methylpentylidene)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-methoxy-4-methylpentylidene)amino]acetic acid
PubChem CID91353274
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name2-[(2-methoxy-4-methylpentylidene)amino]acetic acid
SMILESCOC(/C=N/CC(=O)O)CC(C)C
InChIInChI=1S/C9H17NO3/c1-7(2)4-8(13-3)5-10-6-9(11)12/h5,7-8H,4,6H2,1-3H3,(H,11,12)/b10-5+
InChIKeyAPXPFSTUVOSSOV-BJMVGYQFSA-N
XLogP1.20
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(4-Methoxy-3-methylbutylidene)amino]acetic acid
CID 87580006
2-[(2-Methoxy-3-methylbutylidene)amino]acetic acid
CID 90705985
2-(2-Methoxyhexylideneamino)acetic acid
CID 90787428
2-[[2-Methoxy-2-(oxan-4-yl)ethylidene]amino]acetic acid
CID 91601524
[(3S)-2-methyl-1-methyliminopentan-3-yl] acetate
CID 145108243

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-4-methylpentylidene)amino]acetic acid?
The IUPAC name of 2-[(2-methoxy-4-methylpentylidene)amino]acetic acid (CID 91353274) is 2-[(2-methoxy-4-methylpentylidene)amino]acetic acid.
What is the SMILES notation for 2-[(2-methoxy-4-methylpentylidene)amino]acetic acid?
The canonical SMILES for 2-[(2-methoxy-4-methylpentylidene)amino]acetic acid is COC(/C=N/CC(=O)O)CC(C)C.
What is the InChIKey of 2-[(2-methoxy-4-methylpentylidene)amino]acetic acid?
The InChIKey is APXPFSTUVOSSOV-BJMVGYQFSA-N. The full InChI is InChI=1S/C9H17NO3/c1-7(2)4-8(13-3)5-10-6-9(11)12/h5,7-8H,4,6H2,1-3H3,(H,11,12)/b10-5+.
What are the key properties of 2-[(2-methoxy-4-methylpentylidene)amino]acetic acid?
2-[(2-methoxy-4-methylpentylidene)amino]acetic acid has a molecular weight of 187.24 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-4-methylpentylidene)amino]acetic acid is sourced from PubChem (CID 91353274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).