9-butoxycarbonyliminononanoic acid

C14H25NO4 — CID 91021351

IUPAC9-butoxycarbonyliminononanoic acid
SMILESCCCCOC(=O)N=CCCCCCCCC(=O)O
InChIInChI=1S/C14H25NO4/c1-2-3-12-19-14(18)15-11-9-7-5-4-6-8-10-13(16)17/h11H,2-10,12H2,1H3,(H,16,17)
InChIKeyXSJOZLABYULOPX-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.81
Rot. Bonds11

About 9-butoxycarbonyliminononanoic acid

9-butoxycarbonyliminononanoic acid (PubChem CID 91021351) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is 9-butoxycarbonyliminononanoic acid.

Molecular Properties

Compound Name9-butoxycarbonyliminononanoic acid
PubChem CID91021351
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name9-butoxycarbonyliminononanoic acid
SMILESCCCCOC(=O)N=CCCCCCCCC(=O)O
InChIInChI=1S/C14H25NO4/c1-2-3-12-19-14(18)15-11-9-7-5-4-6-8-10-13(16)17/h11H,2-10,12H2,1H3,(H,16,17)
InChIKeyXSJOZLABYULOPX-UHFFFAOYSA-N
XLogP3.81
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
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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Frequently Asked Questions

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