ethyl 2-(pentylideneamino)acetate

C9H17NO2 — CID 144653097

IUPACethyl 2-(pentylideneamino)acetate
SMILESCCCC/C=N/CC(=O)OCC
InChIInChI=1S/C9H17NO2/c1-3-5-6-7-10-8-9(11)12-4-2/h7H,3-6,8H2,1-2H3/b10-7+
InChIKeyDIZMUUBBBVTACQ-JXMROGBWSA-N
MW171.24 g/mol
LogP1.81
Rot. Bonds6

About ethyl 2-(pentylideneamino)acetate

ethyl 2-(pentylideneamino)acetate (PubChem CID 144653097) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is ethyl 2-(pentylideneamino)acetate.

Molecular Properties

Compound Nameethyl 2-(pentylideneamino)acetate
PubChem CID144653097
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nameethyl 2-(pentylideneamino)acetate
SMILESCCCC/C=N/CC(=O)OCC
InChIInChI=1S/C9H17NO2/c1-3-5-6-7-10-8-9(11)12-4-2/h7H,3-6,8H2,1-2H3/b10-7+
InChIKeyDIZMUUBBBVTACQ-JXMROGBWSA-N
XLogP1.81
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.81
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 ethyl 2-(pentylideneamino)acetate?
The IUPAC name of ethyl 2-(pentylideneamino)acetate (CID 144653097) is ethyl 2-(pentylideneamino)acetate.
What is the SMILES notation for ethyl 2-(pentylideneamino)acetate?
The canonical SMILES for ethyl 2-(pentylideneamino)acetate is CCCC/C=N/CC(=O)OCC.
What is the InChIKey of ethyl 2-(pentylideneamino)acetate?
The InChIKey is DIZMUUBBBVTACQ-JXMROGBWSA-N. The full InChI is InChI=1S/C9H17NO2/c1-3-5-6-7-10-8-9(11)12-4-2/h7H,3-6,8H2,1-2H3/b10-7+.
What are the key properties of ethyl 2-(pentylideneamino)acetate?
ethyl 2-(pentylideneamino)acetate has a molecular weight of 171.24 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(pentylideneamino)acetate is sourced from PubChem (CID 144653097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).