methyl (2Z)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate

C13H23NO4 — CID 167455730

IUPACmethyl (2Z)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate
SMILESCCC(C)C/C(=N/C(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C13H23NO4/c1-7-9(2)8-10(11(15)17-6)14-12(16)18-13(3,4)5/h9H,7-8H2,1-6H3/b14-10-
InChIKeyDXPRUUDKLLNCRK-UVTDQMKNSA-N
MW257.33 g/mol
LogP2.97
Rot. Bonds4

About methyl (2Z)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate

methyl (2Z)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate (PubChem CID 167455730) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is methyl (2Z)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate.

Molecular Properties

Compound Namemethyl (2Z)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate
PubChem CID167455730
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Namemethyl (2Z)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate
SMILESCCC(C)C/C(=N/C(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C13H23NO4/c1-7-9(2)8-10(11(15)17-6)14-12(16)18-13(3,4)5/h9H,7-8H2,1-6H3/b14-10-
InChIKeyDXPRUUDKLLNCRK-UVTDQMKNSA-N
XLogP2.97
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-Dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid
CID 90705597
Methyl 3-(1-ethylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 90766210
5-Methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid
CID 91095338
3-Cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid
CID 91315120
Methyl 3-(1-methylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 91385573
Methyl 4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]pentanoate
CID 91512704
Methyl 3-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 91608318
Methyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]-3-(oxan-4-yl)propanoate
CID 123300286
Methyl 2-methoxycarbonylimino-3-(oxan-4-yl)propanoate
CID 123613685
(1R)-3-[(2-methylpropan-2-yl)oxycarbonylimino]cyclopentane-1-carboxylic acid
CID 163972747
(1S)-3-[(2-methylpropan-2-yl)oxycarbonylimino]cyclopentane-1-carboxylic acid
CID 173968410
1-O-tert-butyl 6-O-methyl (3S)-3,4-diethyl-2-iminohexanedioate
CID 174377975

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate?
The IUPAC name of methyl (2Z)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate (CID 167455730) is methyl (2Z)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate.
What is the SMILES notation for methyl (2Z)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate?
The canonical SMILES for methyl (2Z)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate is CCC(C)C/C(=N/C(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (2Z)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate?
The InChIKey is DXPRUUDKLLNCRK-UVTDQMKNSA-N. The full InChI is InChI=1S/C13H23NO4/c1-7-9(2)8-10(11(15)17-6)14-12(16)18-13(3,4)5/h9H,7-8H2,1-6H3/b14-10-.
What are the key properties of methyl (2Z)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate?
methyl (2Z)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate has a molecular weight of 257.33 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate is sourced from PubChem (CID 167455730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).