ethyl 7-(diethylamino)heptanoate

C13H27NO2 — CID 58258232

IUPACethyl 7-(diethylamino)heptanoate
SMILESCCOC(=O)CCCCCCN(CC)CC
InChIInChI=1S/C13H27NO2/c1-4-14(5-2)12-10-8-7-9-11-13(15)16-6-3/h4-12H2,1-3H3
InChIKeyLUOSIAYMBOGAOR-UHFFFAOYSA-N
MW229.36 g/mol
LogP2.84
Rot. Bonds10

About ethyl 7-(diethylamino)heptanoate

ethyl 7-(diethylamino)heptanoate (PubChem CID 58258232) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is ethyl 7-(diethylamino)heptanoate.

Molecular Properties

Compound Nameethyl 7-(diethylamino)heptanoate
PubChem CID58258232
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Nameethyl 7-(diethylamino)heptanoate
SMILESCCOC(=O)CCCCCCN(CC)CC
InChIInChI=1S/C13H27NO2/c1-4-14(5-2)12-10-8-7-9-11-13(15)16-6-3/h4-12H2,1-3H3
InChIKeyLUOSIAYMBOGAOR-UHFFFAOYSA-N
XLogP2.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(diethylamino)heptanoate?
The IUPAC name of ethyl 7-(diethylamino)heptanoate (CID 58258232) is ethyl 7-(diethylamino)heptanoate.
What is the SMILES notation for ethyl 7-(diethylamino)heptanoate?
The canonical SMILES for ethyl 7-(diethylamino)heptanoate is CCOC(=O)CCCCCCN(CC)CC.
What is the InChIKey of ethyl 7-(diethylamino)heptanoate?
The InChIKey is LUOSIAYMBOGAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-4-14(5-2)12-10-8-7-9-11-13(15)16-6-3/h4-12H2,1-3H3.
What are the key properties of ethyl 7-(diethylamino)heptanoate?
ethyl 7-(diethylamino)heptanoate has a molecular weight of 229.36 g/mol, XLogP of 2.84, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(diethylamino)heptanoate is sourced from PubChem (CID 58258232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).