2-methyliminooctadecan-3-one

C19H37NO — CID 91277969

IUPAC2-methyliminooctadecan-3-one
SMILESCCCCCCCCCCCCCCCC(=O)/C(C)=N/C
InChIInChI=1S/C19H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)18(2)20-3/h4-17H2,1-3H3/b20-18+
InChIKeyBVBZYZLFUXEOHU-CZIZESTLSA-N
MW295.51 g/mol
LogP6.13
Rot. Bonds15

About 2-methyliminooctadecan-3-one

2-methyliminooctadecan-3-one (PubChem CID 91277969) has the molecular formula C19H37NO and a molecular weight of 295.51 g/mol. Its IUPAC name is 2-methyliminooctadecan-3-one.

Molecular Properties

Compound Name2-methyliminooctadecan-3-one
PubChem CID91277969
Molecular FormulaC19H37NO
Molecular Weight295.51 g/mol
Exact Mass295.29
IUPAC Name2-methyliminooctadecan-3-one
SMILESCCCCCCCCCCCCCCCC(=O)/C(C)=N/C
InChIInChI=1S/C19H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)18(2)20-3/h4-17H2,1-3H3/b20-18+
InChIKeyBVBZYZLFUXEOHU-CZIZESTLSA-N
XLogP6.13
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.51
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

nonatriacontane-16,17-dione
CID 175447711
octadecane-9,10-dione
CID 10902085
(E)-3-methyldodec-2-en-4-one
CID 102121544
2-methyltridec-1-en-3-one
CID 91110358
2-methylhentriacont-1-en-3-one
CID 153436335
2-methylnonadec-1-en-3-one
CID 150628128
2-oxoheptadecanoic acid
CID 5312901
2-oxotricosanoic acid
CID 5312932
ethane;2-methyldodec-1-en-3-one
CID 143443601
nonan-2-one
CID 13187
octadecakis(hexane);nonan-2-one
CID 173226284
decan-2-one
CID 12741

Frequently Asked Questions

What is the IUPAC name of 2-methyliminooctadecan-3-one?
The IUPAC name of 2-methyliminooctadecan-3-one (CID 91277969) is 2-methyliminooctadecan-3-one.
What is the SMILES notation for 2-methyliminooctadecan-3-one?
The canonical SMILES for 2-methyliminooctadecan-3-one is CCCCCCCCCCCCCCCC(=O)/C(C)=N/C.
What is the InChIKey of 2-methyliminooctadecan-3-one?
The InChIKey is BVBZYZLFUXEOHU-CZIZESTLSA-N. The full InChI is InChI=1S/C19H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)18(2)20-3/h4-17H2,1-3H3/b20-18+.
What are the key properties of 2-methyliminooctadecan-3-one?
2-methyliminooctadecan-3-one has a molecular weight of 295.51 g/mol, XLogP of 6.13, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyliminooctadecan-3-one is sourced from PubChem (CID 91277969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).