6-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid

C11H19NO4 — CID 90716006

IUPAC6-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid
SMILESCC(C)(C)OC(=O)N=CCCCCC(=O)O
InChIInChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-8-6-4-5-7-9(13)14/h8H,4-7H2,1-3H3,(H,13,14)
InChIKeyQRBBHHUIGWYGMA-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.64
Rot. Bonds5

About 6-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid

6-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid (PubChem CID 90716006) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 6-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid.

Molecular Properties

Compound Name6-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid
PubChem CID90716006
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name6-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid
SMILESCC(C)(C)OC(=O)N=CCCCCC(=O)O
InChIInChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-8-6-4-5-7-9(13)14/h8H,4-7H2,1-3H3,(H,13,14)
InChIKeyQRBBHHUIGWYGMA-UHFFFAOYSA-N
XLogP2.64
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-[(2-Methylpropan-2-yl)oxycarbonylimino]nonanoic acid
CID 90716755
8-[(2-Methylpropan-2-yl)oxycarbonylimino]octanoic acid
CID 91401670
7-[(2-Methylpropan-2-yl)oxycarbonylimino]heptanoic acid
CID 91404373
5-[(2-Methylpropan-2-yl)oxycarbonylimino]pentanoic acid
CID 91406098
4-[(2-Methylpropan-2-yl)oxycarbonylimino]butanoic acid
CID 152806763
2-[(2-Methylpropan-2-yl)oxycarbonyliminomethyl]butanoic acid
CID 154039097
Tert-butyl 6-methyliminohexanoate
CID 155178229
5-Methyl-3-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]hexanoic acid
CID 167047260
2-Methyl-4-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid
CID 174544443
(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid
CID 174639973
(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid
CID 174692646

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid?
The IUPAC name of 6-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid (CID 90716006) is 6-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid.
What is the SMILES notation for 6-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid?
The canonical SMILES for 6-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid is CC(C)(C)OC(=O)N=CCCCCC(=O)O.
What is the InChIKey of 6-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid?
The InChIKey is QRBBHHUIGWYGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-8-6-4-5-7-9(13)14/h8H,4-7H2,1-3H3,(H,13,14).
What are the key properties of 6-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid?
6-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid has a molecular weight of 229.28 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid is sourced from PubChem (CID 90716006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).