3-pentyliminopropyl propanoate

C11H21NO2 — CID 175881026

IUPAC3-pentyliminopropyl propanoate
SMILESCCCCC/N=C/CCOC(=O)CC
InChIInChI=1S/C11H21NO2/c1-3-5-6-8-12-9-7-10-14-11(13)4-2/h9H,3-8,10H2,1-2H3/b12-9+
InChIKeyKGICWNMOMGHNOB-FMIVXFBMSA-N
MW199.29 g/mol
LogP2.59
Rot. Bonds8

About 3-pentyliminopropyl propanoate

3-pentyliminopropyl propanoate (PubChem CID 175881026) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 3-pentyliminopropyl propanoate.

Molecular Properties

Compound Name3-pentyliminopropyl propanoate
PubChem CID175881026
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name3-pentyliminopropyl propanoate
SMILESCCCCC/N=C/CCOC(=O)CC
InChIInChI=1S/C11H21NO2/c1-3-5-6-8-12-9-7-10-14-11(13)4-2/h9H,3-8,10H2,1-2H3/b12-9+
InChIKeyKGICWNMOMGHNOB-FMIVXFBMSA-N
XLogP2.59
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.59
H-Bond Donors ≤ 50
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 3-pentyliminopropyl propanoate?
The IUPAC name of 3-pentyliminopropyl propanoate (CID 175881026) is 3-pentyliminopropyl propanoate.
What is the SMILES notation for 3-pentyliminopropyl propanoate?
The canonical SMILES for 3-pentyliminopropyl propanoate is CCCCC/N=C/CCOC(=O)CC.
What is the InChIKey of 3-pentyliminopropyl propanoate?
The InChIKey is KGICWNMOMGHNOB-FMIVXFBMSA-N. The full InChI is InChI=1S/C11H21NO2/c1-3-5-6-8-12-9-7-10-14-11(13)4-2/h9H,3-8,10H2,1-2H3/b12-9+.
What are the key properties of 3-pentyliminopropyl propanoate?
3-pentyliminopropyl propanoate has a molecular weight of 199.29 g/mol, XLogP of 2.59, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyliminopropyl propanoate is sourced from PubChem (CID 175881026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).