5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid

C12H21NO4 — CID 91095338

IUPAC5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid
SMILESCC(C)CCC(=NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H21NO4/c1-8(2)6-7-9(10(14)15)13-11(16)17-12(3,4)5/h8H,6-7H2,1-5H3,(H,14,15)
InChIKeyAPIFHLQLALLLEF-UHFFFAOYSA-N
MW243.30 g/mol
LogP2.88
Rot. Bonds4

About 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid

5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid (PubChem CID 91095338) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid.

Molecular Properties

Compound Name5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid
PubChem CID91095338
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid
SMILESCC(C)CCC(=NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H21NO4/c1-8(2)6-7-9(10(14)15)13-11(16)17-12(3,4)5/h8H,6-7H2,1-5H3,(H,14,15)
InChIKeyAPIFHLQLALLLEF-UHFFFAOYSA-N
XLogP2.88
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Methyl-3-[(2-methylpropan-2-yl)oxycarbonylimino]pentanoic acid
CID 56631024
3,5-Dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid
CID 90705597
3-Cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid
CID 91315120
4,4-Dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]pentanoic acid
CID 91507469
Methyl 4,6-dihydroxy-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate
CID 123498860
2-[(1S,3E)-3-[(2-methylpropan-2-yl)oxycarbonylimino]cyclohexyl]acetic acid
CID 141931327
4-[(2-Methylpropan-2-yl)oxycarbonylimino]cyclohexane-1-carboxylic acid
CID 144740521
(1S)-3-[(2-methylpropan-2-yl)oxycarbonylimino]cyclohexane-1-carboxylic acid
CID 158905559
(1R)-3-[(2-methylpropan-2-yl)oxycarbonylimino]cyclopentane-1-carboxylic acid
CID 163972747
5-Methyl-3-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]hexanoic acid
CID 167047260
methyl (2Z)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate
CID 167455730
(1S)-3-[(2-methylpropan-2-yl)oxycarbonylimino]cyclopentane-1-carboxylic acid
CID 173968410

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid?
The IUPAC name of 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid (CID 91095338) is 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid.
What is the SMILES notation for 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid?
The canonical SMILES for 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid is CC(C)CCC(=NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid?
The InChIKey is APIFHLQLALLLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-8(2)6-7-9(10(14)15)13-11(16)17-12(3,4)5/h8H,6-7H2,1-5H3,(H,14,15).
What are the key properties of 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid?
5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid has a molecular weight of 243.30 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid is sourced from PubChem (CID 91095338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).