9-[(2-methylpropan-2-yl)oxycarbonylimino]nonanoic acid

C14H25NO4 — CID 90716755

IUPAC9-[(2-methylpropan-2-yl)oxycarbonylimino]nonanoic acid
SMILESCC(C)(C)OC(=O)N=CCCCCCCCC(=O)O
InChIInChI=1S/C14H25NO4/c1-14(2,3)19-13(18)15-11-9-7-5-4-6-8-10-12(16)17/h11H,4-10H2,1-3H3,(H,16,17)
InChIKeyMHKPTJIMFCQQIZ-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.81
Rot. Bonds8

About 9-[(2-methylpropan-2-yl)oxycarbonylimino]nonanoic acid

9-[(2-methylpropan-2-yl)oxycarbonylimino]nonanoic acid (PubChem CID 90716755) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is 9-[(2-methylpropan-2-yl)oxycarbonylimino]nonanoic acid.

Molecular Properties

Compound Name9-[(2-methylpropan-2-yl)oxycarbonylimino]nonanoic acid
PubChem CID90716755
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name9-[(2-methylpropan-2-yl)oxycarbonylimino]nonanoic acid
SMILESCC(C)(C)OC(=O)N=CCCCCCCCC(=O)O
InChIInChI=1S/C14H25NO4/c1-14(2,3)19-13(18)15-11-9-7-5-4-6-8-10-12(16)17/h11H,4-10H2,1-3H3,(H,16,17)
InChIKeyMHKPTJIMFCQQIZ-UHFFFAOYSA-N
XLogP3.81
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.81
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-Butoxycarbonyliminononanoic acid
CID 91021351
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
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 9-[(2-methylpropan-2-yl)oxycarbonylimino]nonanoic acid?
The IUPAC name of 9-[(2-methylpropan-2-yl)oxycarbonylimino]nonanoic acid (CID 90716755) is 9-[(2-methylpropan-2-yl)oxycarbonylimino]nonanoic acid.
What is the SMILES notation for 9-[(2-methylpropan-2-yl)oxycarbonylimino]nonanoic acid?
The canonical SMILES for 9-[(2-methylpropan-2-yl)oxycarbonylimino]nonanoic acid is CC(C)(C)OC(=O)N=CCCCCCCCC(=O)O.
What is the InChIKey of 9-[(2-methylpropan-2-yl)oxycarbonylimino]nonanoic acid?
The InChIKey is MHKPTJIMFCQQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4/c1-14(2,3)19-13(18)15-11-9-7-5-4-6-8-10-12(16)17/h11H,4-10H2,1-3H3,(H,16,17).
What are the key properties of 9-[(2-methylpropan-2-yl)oxycarbonylimino]nonanoic acid?
9-[(2-methylpropan-2-yl)oxycarbonylimino]nonanoic acid has a molecular weight of 271.36 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-methylpropan-2-yl)oxycarbonylimino]nonanoic acid is sourced from PubChem (CID 90716755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).