3-(diethylamino)heptadecan-4-one

C21H43NO — CID 87068186

IUPAC3-(diethylamino)heptadecan-4-one
SMILESCCCCCCCCCCCCCC(=O)C(CC)N(CC)CC
InChIInChI=1S/C21H43NO/c1-5-9-10-11-12-13-14-15-16-17-18-19-21(23)20(6-2)22(7-3)8-4/h20H,5-19H2,1-4H3
InChIKeyAKTZITBJVDAJCH-UHFFFAOYSA-N
MW325.58 g/mol
LogP6.38
Rot. Bonds17

About 3-(diethylamino)heptadecan-4-one

3-(diethylamino)heptadecan-4-one (PubChem CID 87068186) has the molecular formula C21H43NO and a molecular weight of 325.58 g/mol. Its IUPAC name is 3-(diethylamino)heptadecan-4-one.

Molecular Properties

Compound Name3-(diethylamino)heptadecan-4-one
PubChem CID87068186
Molecular FormulaC21H43NO
Molecular Weight325.58 g/mol
Exact Mass325.33
IUPAC Name3-(diethylamino)heptadecan-4-one
SMILESCCCCCCCCCCCCCC(=O)C(CC)N(CC)CC
InChIInChI=1S/C21H43NO/c1-5-9-10-11-12-13-14-15-16-17-18-19-21(23)20(6-2)22(7-3)8-4/h20H,5-19H2,1-4H3
InChIKeyAKTZITBJVDAJCH-UHFFFAOYSA-N
XLogP6.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.58
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

25-methylnonatetracontane-24,26-dione
CID 173069947
2-[ethyl(propyl)amino]octadecan-3-one
CID 175572404
3-[methyl-[2-[2-[methyl(4-oxoheptadecan-3-yl)amino]ethyldisulfanyl]ethyl]amino]heptadecan-4-one
CID 175191024
2-methylhexadecan-3-one
CID 58030381
2-ethyl-3-oxoicosanoic acid
CID 57213641
5-ethylpentadecan-6-one
CID 114966402
2-hydroxyicosan-3-one
CID 57023276
9-silylheptadecane-8,10-dione
CID 175052946
2-methyl-3-oxooctadecanamide
CID 141179225
2-methyl-3-oxoicosanethioic S-acid
CID 141055221
19-(1-hydroxypropyl)heptatriacontane-18,20-dione
CID 173146243
2-(diethylamino)heptanoic acid
CID 43803668

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)heptadecan-4-one?
The IUPAC name of 3-(diethylamino)heptadecan-4-one (CID 87068186) is 3-(diethylamino)heptadecan-4-one.
What is the SMILES notation for 3-(diethylamino)heptadecan-4-one?
The canonical SMILES for 3-(diethylamino)heptadecan-4-one is CCCCCCCCCCCCCC(=O)C(CC)N(CC)CC.
What is the InChIKey of 3-(diethylamino)heptadecan-4-one?
The InChIKey is AKTZITBJVDAJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43NO/c1-5-9-10-11-12-13-14-15-16-17-18-19-21(23)20(6-2)22(7-3)8-4/h20H,5-19H2,1-4H3.
What are the key properties of 3-(diethylamino)heptadecan-4-one?
3-(diethylamino)heptadecan-4-one has a molecular weight of 325.58 g/mol, XLogP of 6.38, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)heptadecan-4-one is sourced from PubChem (CID 87068186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).