1-[methyl(3-oxooctadecyl)amino]octadecan-3-one

C37H73NO2 — CID 141082877

IUPAC1-[methyl(3-oxooctadecyl)amino]octadecan-3-one
SMILESCCCCCCCCCCCCCCCC(=O)CCN(C)CCC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H73NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-36(39)32-34-38(3)35-33-37(40)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-35H2,1-3H3
InChIKeyJNOFPSYMXVIZRB-UHFFFAOYSA-N
MW564.00 g/mol
LogP11.80
Rot. Bonds34

About 1-[methyl(3-oxooctadecyl)amino]octadecan-3-one

1-[methyl(3-oxooctadecyl)amino]octadecan-3-one (PubChem CID 141082877) has the molecular formula C37H73NO2 and a molecular weight of 564.00 g/mol. Its IUPAC name is 1-[methyl(3-oxooctadecyl)amino]octadecan-3-one.

Molecular Properties

Compound Name1-[methyl(3-oxooctadecyl)amino]octadecan-3-one
PubChem CID141082877
Molecular FormulaC37H73NO2
Molecular Weight564.00 g/mol
Exact Mass563.56
IUPAC Name1-[methyl(3-oxooctadecyl)amino]octadecan-3-one
SMILESCCCCCCCCCCCCCCCC(=O)CCN(C)CCC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H73NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-36(39)32-34-38(3)35-33-37(40)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-35H2,1-3H3
InChIKeyJNOFPSYMXVIZRB-UHFFFAOYSA-N
XLogP11.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.00
LogP ≤ 511.80
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

1-(dimethylamino)nonan-3-one
CID 115345762
1-(dimethylamino)nonadecan-3-one;hydrochloride
CID 160791865
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
nonatriacontane-8,29-dione
CID 150237018
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687
dodecan-5-one
CID 29771
8-[methyl(5-oxooctyl)amino]octan-4-one
CID 159906719
1-hydroxynonadecan-4-one
CID 91351841

Frequently Asked Questions

What is the IUPAC name of 1-[methyl(3-oxooctadecyl)amino]octadecan-3-one?
The IUPAC name of 1-[methyl(3-oxooctadecyl)amino]octadecan-3-one (CID 141082877) is 1-[methyl(3-oxooctadecyl)amino]octadecan-3-one.
What is the SMILES notation for 1-[methyl(3-oxooctadecyl)amino]octadecan-3-one?
The canonical SMILES for 1-[methyl(3-oxooctadecyl)amino]octadecan-3-one is CCCCCCCCCCCCCCCC(=O)CCN(C)CCC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 1-[methyl(3-oxooctadecyl)amino]octadecan-3-one?
The InChIKey is JNOFPSYMXVIZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H73NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-36(39)32-34-38(3)35-33-37(40)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-35H2,1-3H3.
What are the key properties of 1-[methyl(3-oxooctadecyl)amino]octadecan-3-one?
1-[methyl(3-oxooctadecyl)amino]octadecan-3-one has a molecular weight of 564.00 g/mol, XLogP of 11.80, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl(3-oxooctadecyl)amino]octadecan-3-one is sourced from PubChem (CID 141082877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).