3-(diethylamino)propyl octadecanoate

C25H51NO2 — CID 139896219

IUPAC3-(diethylamino)propyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCCN(CC)CC
InChIInChI=1S/C25H51NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(27)28-24-21-23-26(5-2)6-3/h4-24H2,1-3H3
InChIKeyHZUDFWPCQMSHRV-UHFFFAOYSA-N
MW397.69 g/mol
LogP7.52
Rot. Bonds22

About 3-(diethylamino)propyl octadecanoate

3-(diethylamino)propyl octadecanoate (PubChem CID 139896219) has the molecular formula C25H51NO2 and a molecular weight of 397.69 g/mol. Its IUPAC name is 3-(diethylamino)propyl octadecanoate.

Molecular Properties

Compound Name3-(diethylamino)propyl octadecanoate
PubChem CID139896219
Molecular FormulaC25H51NO2
Molecular Weight397.69 g/mol
Exact Mass397.39
IUPAC Name3-(diethylamino)propyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCCN(CC)CC
InChIInChI=1S/C25H51NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(27)28-24-21-23-26(5-2)6-3/h4-24H2,1-3H3
InChIKeyHZUDFWPCQMSHRV-UHFFFAOYSA-N
XLogP7.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.69
LogP ≤ 57.52
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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Related Compounds

2-[3-(diethylamino)propyl-(2-dodecanoyloxyethyl)amino]ethyl dodecanoate
CID 87792051
7-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-nonoxy-7-oxoheptanoyl)oxy-2-[(7-nonoxy-7-oxoheptanoyl)oxymethyl]propyl] 1-O-nonyl heptanedioate
CID 168955678
2-(diethylamino)ethyl pentanoate
CID 14795466
nonyl 8-[[8-(dioctylamino)-8-oxooctyl]-ethylamino]octanoate
CID 170369434
10-O-octyl 1-O-pentyl decanedioate
CID 91729267
nonyl hexanoate
CID 576021
hexadecyl hexadecanoate;hexadecyl tetradecanoate;octadecyl tetradecanoate;tetradecyl hexadecanoate;tetradecyl tetradecanoate
CID 173164722
octadecyl hexadecanoate;octadecyl octadecanoate
CID 158008402
octacosyl tetracosanoate
CID 5320253
3-hexadecanoyloxypropyl heptadecanoate
CID 54138820
dioctyl hexanedioate
CID 161382548
14-O-[14-[14-oxo-14-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecoxy]tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181696

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)propyl octadecanoate?
The IUPAC name of 3-(diethylamino)propyl octadecanoate (CID 139896219) is 3-(diethylamino)propyl octadecanoate.
What is the SMILES notation for 3-(diethylamino)propyl octadecanoate?
The canonical SMILES for 3-(diethylamino)propyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCCCN(CC)CC.
What is the InChIKey of 3-(diethylamino)propyl octadecanoate?
The InChIKey is HZUDFWPCQMSHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H51NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(27)28-24-21-23-26(5-2)6-3/h4-24H2,1-3H3.
What are the key properties of 3-(diethylamino)propyl octadecanoate?
3-(diethylamino)propyl octadecanoate has a molecular weight of 397.69 g/mol, XLogP of 7.52, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)propyl octadecanoate is sourced from PubChem (CID 139896219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).