2-[2-(diethylamino)-2-oxoethyl]tetradec-4-enoic acid

C20H37NO3 — CID 57354028

IUPAC2-[2-(diethylamino)-2-oxoethyl]tetradec-4-enoic acid
SMILESCCCCCCCCCC=CCC(CC(=O)N(CC)CC)C(=O)O
InChIInChI=1S/C20H37NO3/c1-4-7-8-9-10-11-12-13-14-15-16-18(20(23)24)17-19(22)21(5-2)6-3/h14-15,18H,4-13,16-17H2,1-3H3,(H,23,24)
InChIKeyQCTQPOCKQMMSMP-UHFFFAOYSA-N
MW339.52 g/mol
LogP5.03
Rot. Bonds15

About 2-[2-(diethylamino)-2-oxoethyl]tetradec-4-enoic acid

2-[2-(diethylamino)-2-oxoethyl]tetradec-4-enoic acid (PubChem CID 57354028) has the molecular formula C20H37NO3 and a molecular weight of 339.52 g/mol. Its IUPAC name is 2-[2-(diethylamino)-2-oxoethyl]tetradec-4-enoic acid.

Molecular Properties

Compound Name2-[2-(diethylamino)-2-oxoethyl]tetradec-4-enoic acid
PubChem CID57354028
Molecular FormulaC20H37NO3
Molecular Weight339.52 g/mol
Exact Mass339.28
IUPAC Name2-[2-(diethylamino)-2-oxoethyl]tetradec-4-enoic acid
SMILESCCCCCCCCCC=CCC(CC(=O)N(CC)CC)C(=O)O
InChIInChI=1S/C20H37NO3/c1-4-7-8-9-10-11-12-13-14-15-16-18(20(23)24)17-19(22)21(5-2)6-3/h14-15,18H,4-13,16-17H2,1-3H3,(H,23,24)
InChIKeyQCTQPOCKQMMSMP-UHFFFAOYSA-N
XLogP5.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.52
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[(Dibutylamino)carbonyl]-3-cyclohexene-1-carboxylic acid
CID 2884884
6-(Diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 21948
1-(9-Octadecen-1-yl)-5-oxo-3-pyrrolidinecarboxylic acid
CID 306026
(Z)-1-(Octadec-9-enyl)-5-oxopyrrolidine-3-carboxylic acid
CID 20835631
2-Pyrrolidinone, 1-(9-octadecenyl)-4-[[(triethylplumbyl)oxy]carbonyl]-
CID 54598466
3-{3-[(2e)-Dodec-2-en-1-yl]-2,5-dioxopyrrolidin-1-yl}butanoic acid
CID 172907326
1-(13-Docosen-1-yl)-5-oxo-3-pyrrolidinecarboxylic acid
CID 3023568
1-(Octadec-9-enyl)-5-oxopyrrolidine-3-carboxylic acid
CID 6300494
1-(Docos-13-enyl)-5-oxopyrrolidine-3-carboxylic acid
CID 6366428
Sodium (Z)-1-(octadec-9-enyl)-5-oxopyrrolidine-3-carboxylate
CID 23716425
4-((3-(Dimethylamino)propyl)amino)-2(or 3)-(hexadec-2-enyl)-4-oxobutyric acid
CID 56842762
3-(Piperidine-1-carbonyl)pentadec-4-enoic acid
CID 57352694

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)-2-oxoethyl]tetradec-4-enoic acid?
The IUPAC name of 2-[2-(diethylamino)-2-oxoethyl]tetradec-4-enoic acid (CID 57354028) is 2-[2-(diethylamino)-2-oxoethyl]tetradec-4-enoic acid.
What is the SMILES notation for 2-[2-(diethylamino)-2-oxoethyl]tetradec-4-enoic acid?
The canonical SMILES for 2-[2-(diethylamino)-2-oxoethyl]tetradec-4-enoic acid is CCCCCCCCCC=CCC(CC(=O)N(CC)CC)C(=O)O.
What is the InChIKey of 2-[2-(diethylamino)-2-oxoethyl]tetradec-4-enoic acid?
The InChIKey is QCTQPOCKQMMSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO3/c1-4-7-8-9-10-11-12-13-14-15-16-18(20(23)24)17-19(22)21(5-2)6-3/h14-15,18H,4-13,16-17H2,1-3H3,(H,23,24).
What are the key properties of 2-[2-(diethylamino)-2-oxoethyl]tetradec-4-enoic acid?
2-[2-(diethylamino)-2-oxoethyl]tetradec-4-enoic acid has a molecular weight of 339.52 g/mol, XLogP of 5.03, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)-2-oxoethyl]tetradec-4-enoic acid is sourced from PubChem (CID 57354028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).