7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid

C12H21NO4 — CID 91404373

IUPAC7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid
SMILESCC(C)(C)OC(=O)N=CCCCCCC(=O)O
InChIInChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-9-7-5-4-6-8-10(14)15/h9H,4-8H2,1-3H3,(H,14,15)
InChIKeyPEUXCLHSXOLNSW-UHFFFAOYSA-N
MW243.30 g/mol
LogP3.03
Rot. Bonds6

About 7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid

7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid (PubChem CID 91404373) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid.

Molecular Properties

Compound Name7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid
PubChem CID91404373
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid
SMILESCC(C)(C)OC(=O)N=CCCCCCC(=O)O
InChIInChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-9-7-5-4-6-8-10(14)15/h9H,4-8H2,1-3H3,(H,14,15)
InChIKeyPEUXCLHSXOLNSW-UHFFFAOYSA-N
XLogP3.03
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 53.03
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
8-[(2-Methylpropan-2-yl)oxycarbonylimino]octanoic acid
CID 91401670
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 7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid?
The IUPAC name of 7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid (CID 91404373) is 7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid.
What is the SMILES notation for 7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid?
The canonical SMILES for 7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid is CC(C)(C)OC(=O)N=CCCCCCC(=O)O.
What is the InChIKey of 7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid?
The InChIKey is PEUXCLHSXOLNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-9-7-5-4-6-8-10(14)15/h9H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid?
7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid has a molecular weight of 243.30 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid is sourced from PubChem (CID 91404373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).