2-(propan-2-yliminomethyl)hexanedioic acid

C10H17NO4 — CID 91052014

IUPAC2-(propan-2-yliminomethyl)hexanedioic acid
SMILESCC(C)/N=C/C(CCCC(=O)O)C(=O)O
InChIInChI=1S/C10H17NO4/c1-7(2)11-6-8(10(14)15)4-3-5-9(12)13/h6-8H,3-5H2,1-2H3,(H,12,13)(H,14,15)/b11-6+
InChIKeySQCXZFJGDZYYQU-IZZDOVSWSA-N
MW215.25 g/mol
LogP1.42
Rot. Bonds7

About 2-(propan-2-yliminomethyl)hexanedioic acid

2-(propan-2-yliminomethyl)hexanedioic acid (PubChem CID 91052014) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is 2-(propan-2-yliminomethyl)hexanedioic acid.

Molecular Properties

Compound Name2-(propan-2-yliminomethyl)hexanedioic acid
PubChem CID91052014
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name2-(propan-2-yliminomethyl)hexanedioic acid
SMILESCC(C)/N=C/C(CCCC(=O)O)C(=O)O
InChIInChI=1S/C10H17NO4/c1-7(2)11-6-8(10(14)15)4-3-5-9(12)13/h6-8H,3-5H2,1-2H3,(H,12,13)(H,14,15)/b11-6+
InChIKeySQCXZFJGDZYYQU-IZZDOVSWSA-N
XLogP1.42
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-2-(2-methylpropylideneamino)pentanoic acid
CID 14469826
2-Methyl-3-(2-methylpropylimino)hexanoic acid
CID 91491837
[(2S)-2-(carboxymethyl)-4-methylpentylidene]-dihydroxyazanium
CID 118584474
2-(Propyliminomethyl)pentanoic acid
CID 123697100
(3R)-5-methyl-3-(methyliminomethyl)hexanoic acid
CID 144277695
5-Methyl-3-(methyliminomethyl)hexanoic acid
CID 144467816
Butylidene(dimethyl)azanium;2-ethylhexanoic acid
CID 161144092
5-Methyl-3-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]hexanoic acid
CID 167047260
6-Ethylimino-3,4,5-trimethylhexanoic acid
CID 175448924
2-Methyl-5-methyliminohexanoic acid
CID 20759753
4-(Propan-2-yl)-3,4-dihydro-2H-pyrrole-2-carboxylic acid
CID 57357245
2-(Ethylideneamino)-5-methylhexanoic acid
CID 101471058

Frequently Asked Questions

What is the IUPAC name of 2-(propan-2-yliminomethyl)hexanedioic acid?
The IUPAC name of 2-(propan-2-yliminomethyl)hexanedioic acid (CID 91052014) is 2-(propan-2-yliminomethyl)hexanedioic acid.
What is the SMILES notation for 2-(propan-2-yliminomethyl)hexanedioic acid?
The canonical SMILES for 2-(propan-2-yliminomethyl)hexanedioic acid is CC(C)/N=C/C(CCCC(=O)O)C(=O)O.
What is the InChIKey of 2-(propan-2-yliminomethyl)hexanedioic acid?
The InChIKey is SQCXZFJGDZYYQU-IZZDOVSWSA-N. The full InChI is InChI=1S/C10H17NO4/c1-7(2)11-6-8(10(14)15)4-3-5-9(12)13/h6-8H,3-5H2,1-2H3,(H,12,13)(H,14,15)/b11-6+.
What are the key properties of 2-(propan-2-yliminomethyl)hexanedioic acid?
2-(propan-2-yliminomethyl)hexanedioic acid has a molecular weight of 215.25 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propan-2-yliminomethyl)hexanedioic acid is sourced from PubChem (CID 91052014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).