2-(1-methoxypentylideneamino)propanoate

C9H16NO3- — CID 86634881

IUPAC2-(1-methoxypentylideneamino)propanoate
SMILESCCCC/C(=N/C(C)C(=O)[O-])OC
InChIInChI=1S/C9H17NO3/c1-4-5-6-8(13-3)10-7(2)9(11)12/h7H,4-6H2,1-3H3,(H,11,12)/p-1/b10-8-
InChIKeyLTJBQNRYDBSQOR-NTMALXAHSA-M
MW186.23 g/mol
LogP0.36
Rot. Bonds5

About 2-(1-methoxypentylideneamino)propanoate

2-(1-methoxypentylideneamino)propanoate (PubChem CID 86634881) has the molecular formula C9H16NO3- and a molecular weight of 186.23 g/mol. Its IUPAC name is 2-(1-methoxypentylideneamino)propanoate.

Molecular Properties

Compound Name2-(1-methoxypentylideneamino)propanoate
PubChem CID86634881
Molecular FormulaC9H16NO3-
Molecular Weight186.23 g/mol
Exact Mass186.11
IUPAC Name2-(1-methoxypentylideneamino)propanoate
SMILESCCCC/C(=N/C(C)C(=O)[O-])OC
InChIInChI=1S/C9H17NO3/c1-4-5-6-8(13-3)10-7(2)9(11)12/h7H,4-6H2,1-3H3,(H,11,12)/p-1/b10-8-
InChIKeyLTJBQNRYDBSQOR-NTMALXAHSA-M
XLogP0.36
TPSA61.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxypentylideneamino)propanoate?
The IUPAC name of 2-(1-methoxypentylideneamino)propanoate (CID 86634881) is 2-(1-methoxypentylideneamino)propanoate.
What is the SMILES notation for 2-(1-methoxypentylideneamino)propanoate?
The canonical SMILES for 2-(1-methoxypentylideneamino)propanoate is CCCC/C(=N/C(C)C(=O)[O-])OC.
What is the InChIKey of 2-(1-methoxypentylideneamino)propanoate?
The InChIKey is LTJBQNRYDBSQOR-NTMALXAHSA-M. The full InChI is InChI=1S/C9H17NO3/c1-4-5-6-8(13-3)10-7(2)9(11)12/h7H,4-6H2,1-3H3,(H,11,12)/p-1/b10-8-.
What are the key properties of 2-(1-methoxypentylideneamino)propanoate?
2-(1-methoxypentylideneamino)propanoate has a molecular weight of 186.23 g/mol, XLogP of 0.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxypentylideneamino)propanoate is sourced from PubChem (CID 86634881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).