3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid

C13H23NO4 — CID 90705597

IUPAC3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid
SMILESCC(C)CC(C)C(=NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H23NO4/c1-8(2)7-9(3)10(11(15)16)14-12(17)18-13(4,5)6/h8-9H,7H2,1-6H3,(H,15,16)
InChIKeyOBOKWWUZFKIRRA-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.13
Rot. Bonds4

About 3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid

3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid (PubChem CID 90705597) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid.

Molecular Properties

Compound Name3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid
PubChem CID90705597
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid
SMILESCC(C)CC(C)C(=NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H23NO4/c1-8(2)7-9(3)10(11(15)16)14-12(17)18-13(4,5)6/h8-9H,7H2,1-6H3,(H,15,16)
InChIKeyOBOKWWUZFKIRRA-UHFFFAOYSA-N
XLogP3.13
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.13
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-Methyl-3-[(2-methylpropan-2-yl)oxycarbonylimino]pentanoic acid
CID 56631024
5-Methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid
CID 91095338
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 2-[(2-methylpropan-2-yl)oxycarbonylimino]-3-(oxan-4-yl)propanoate
CID 123300286
Methyl 4,6-dihydroxy-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate
CID 123498860
Methyl 7-hydroxy-3,4,5,6-tetramethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoate
CID 123928800
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

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid?
The IUPAC name of 3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid (CID 90705597) is 3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid.
What is the SMILES notation for 3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid?
The canonical SMILES for 3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid is CC(C)CC(C)C(=NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid?
The InChIKey is OBOKWWUZFKIRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-8(2)7-9(3)10(11(15)16)14-12(17)18-13(4,5)6/h8-9H,7H2,1-6H3,(H,15,16).
What are the key properties of 3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid?
3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid has a molecular weight of 257.33 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid is sourced from PubChem (CID 90705597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).