3-amino-3-methylhexadecan-4-one

C17H35NO — CID 116590430

IUPAC3-amino-3-methylhexadecan-4-one
SMILESCCCCCCCCCCCCC(=O)C(C)(N)CC
InChIInChI=1S/C17H35NO/c1-4-6-7-8-9-10-11-12-13-14-15-16(19)17(3,18)5-2/h4-15,18H2,1-3H3
InChIKeyDPJILMXQCIPOBS-UHFFFAOYSA-N
MW269.47 g/mol
LogP4.99
Rot. Bonds13

About 3-amino-3-methylhexadecan-4-one

3-amino-3-methylhexadecan-4-one (PubChem CID 116590430) has the molecular formula C17H35NO and a molecular weight of 269.47 g/mol. Its IUPAC name is 3-amino-3-methylhexadecan-4-one.

Molecular Properties

Compound Name3-amino-3-methylhexadecan-4-one
PubChem CID116590430
Molecular FormulaC17H35NO
Molecular Weight269.47 g/mol
Exact Mass269.27
IUPAC Name3-amino-3-methylhexadecan-4-one
SMILESCCCCCCCCCCCCC(=O)C(C)(N)CC
InChIInChI=1S/C17H35NO/c1-4-6-7-8-9-10-11-12-13-14-15-16(19)17(3,18)5-2/h4-15,18H2,1-3H3
InChIKeyDPJILMXQCIPOBS-UHFFFAOYSA-N
XLogP4.99
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.47
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-amino-3-methylhexadecan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-3-methylnonan-4-one
CID 116590428
2-amino-2-methylpentadecan-3-one
CID 116560229
2-amino-2-methyloctadecan-3-one
CID 175961283
11-amino-11-decanoylhenicosane-10,12-dione;hydrofluoride
CID 173393402
5-amino-5-methyl-1-(methylamino)heptan-4-one
CID 145095756
2-amino-1,1,1-trifluoro-2-methylpentadecan-3-one
CID 116593074
3-(aminomethyl)-3-methylhexadecan-4-one
CID 116610959
2,2-dimethyl-3-oxoundecanamide
CID 139713201
3-ethoxy-3-methyltridecan-4-one
CID 116746962
3-ethyl-3-hydroxydecan-4-one
CID 103446891
2-fluoro-2-methyldecan-3-one
CID 14645302
3,3-diamino-4-oxononadecanoic acid
CID 118609165

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-methylhexadecan-4-one?
The IUPAC name of 3-amino-3-methylhexadecan-4-one (CID 116590430) is 3-amino-3-methylhexadecan-4-one.
What is the SMILES notation for 3-amino-3-methylhexadecan-4-one?
The canonical SMILES for 3-amino-3-methylhexadecan-4-one is CCCCCCCCCCCCC(=O)C(C)(N)CC.
What is the InChIKey of 3-amino-3-methylhexadecan-4-one?
The InChIKey is DPJILMXQCIPOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NO/c1-4-6-7-8-9-10-11-12-13-14-15-16(19)17(3,18)5-2/h4-15,18H2,1-3H3.
What are the key properties of 3-amino-3-methylhexadecan-4-one?
3-amino-3-methylhexadecan-4-one has a molecular weight of 269.47 g/mol, XLogP of 4.99, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-methylhexadecan-4-one is sourced from PubChem (CID 116590430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).