8-[(2-methylpropan-2-yl)oxycarbonylimino]octanoic acid

C13H23NO4 — CID 91401670

IUPAC8-[(2-methylpropan-2-yl)oxycarbonylimino]octanoic acid
SMILESCC(C)(C)OC(=O)N=CCCCCCCC(=O)O
InChIInChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-10-8-6-4-5-7-9-11(15)16/h10H,4-9H2,1-3H3,(H,15,16)
InChIKeyXCKLSEUJLYYLKT-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.42
Rot. Bonds7

About 8-[(2-methylpropan-2-yl)oxycarbonylimino]octanoic acid

8-[(2-methylpropan-2-yl)oxycarbonylimino]octanoic acid (PubChem CID 91401670) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 8-[(2-methylpropan-2-yl)oxycarbonylimino]octanoic acid.

Molecular Properties

Compound Name8-[(2-methylpropan-2-yl)oxycarbonylimino]octanoic acid
PubChem CID91401670
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name8-[(2-methylpropan-2-yl)oxycarbonylimino]octanoic acid
SMILESCC(C)(C)OC(=O)N=CCCCCCCC(=O)O
InChIInChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-10-8-6-4-5-7-9-11(15)16/h10H,4-9H2,1-3H3,(H,15,16)
InChIKeyXCKLSEUJLYYLKT-UHFFFAOYSA-N
XLogP3.42
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.42
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

6-[(2-Methylpropan-2-yl)oxycarbonylimino]hexanoic acid
CID 90716006
9-[(2-Methylpropan-2-yl)oxycarbonylimino]nonanoic acid
CID 90716755
9-Butoxycarbonyliminononanoic acid
CID 91021351
7-[(2-Methylpropan-2-yl)oxycarbonylimino]heptanoic acid
CID 91404373
5-[(2-Methylpropan-2-yl)oxycarbonylimino]pentanoic acid
CID 91406098
5-Methyl-3-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]hexanoic acid
CID 167047260
4-[(2-Methylpropan-2-yl)oxycarbonyliminomethyl]cyclohexane-1-carboxylic acid
CID 173877208
7-[(2-Methylpropan-2-yl)oxycarbonylimino]octanoic acid
CID 161596889

Frequently Asked Questions

What is the IUPAC name of 8-[(2-methylpropan-2-yl)oxycarbonylimino]octanoic acid?
The IUPAC name of 8-[(2-methylpropan-2-yl)oxycarbonylimino]octanoic acid (CID 91401670) is 8-[(2-methylpropan-2-yl)oxycarbonylimino]octanoic acid.
What is the SMILES notation for 8-[(2-methylpropan-2-yl)oxycarbonylimino]octanoic acid?
The canonical SMILES for 8-[(2-methylpropan-2-yl)oxycarbonylimino]octanoic acid is CC(C)(C)OC(=O)N=CCCCCCCC(=O)O.
What is the InChIKey of 8-[(2-methylpropan-2-yl)oxycarbonylimino]octanoic acid?
The InChIKey is XCKLSEUJLYYLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-10-8-6-4-5-7-9-11(15)16/h10H,4-9H2,1-3H3,(H,15,16).
What are the key properties of 8-[(2-methylpropan-2-yl)oxycarbonylimino]octanoic acid?
8-[(2-methylpropan-2-yl)oxycarbonylimino]octanoic acid has a molecular weight of 257.33 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-methylpropan-2-yl)oxycarbonylimino]octanoic acid is sourced from PubChem (CID 91401670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).