2,7,7-trimethyl-2-(methylamino)oct-5-yn-3-one

C12H21NO — CID 130478990

IUPAC2,7,7-trimethyl-2-(methylamino)oct-5-yn-3-one
SMILESCNC(C)(C)C(=O)CC#CC(C)(C)C
InChIInChI=1S/C12H21NO/c1-11(2,3)9-7-8-10(14)12(4,5)13-6/h13H,8H2,1-6H3
InChIKeyHQPVDBYLURCGSK-UHFFFAOYSA-N
MW195.31 g/mol
LogP1.99
Rot. Bonds3

About 2,7,7-trimethyl-2-(methylamino)oct-5-yn-3-one

2,7,7-trimethyl-2-(methylamino)oct-5-yn-3-one (PubChem CID 130478990) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 2,7,7-trimethyl-2-(methylamino)oct-5-yn-3-one.

Molecular Properties

Compound Name2,7,7-trimethyl-2-(methylamino)oct-5-yn-3-one
PubChem CID130478990
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name2,7,7-trimethyl-2-(methylamino)oct-5-yn-3-one
SMILESCNC(C)(C)C(=O)CC#CC(C)(C)C
InChIInChI=1S/C12H21NO/c1-11(2,3)9-7-8-10(14)12(4,5)13-6/h13H,8H2,1-6H3
InChIKeyHQPVDBYLURCGSK-UHFFFAOYSA-N
XLogP1.99
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,7,7-trimethyl-2-(methylamino)oct-5-yn-3-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

1-hydroxy-3-methyl-3-(methylamino)butan-2-one
CID 155655031
1-chloro-3-methyl-3-(methylamino)butan-2-one
CID 159365192
2-methyl-2-(methylamino)heptan-3-one
CID 116566324
5,5-dimethyl-1-(thietan-3-yl)hex-3-yn-1-one
CID 164657404
1-cyclobutyl-6,6-dimethylhept-4-yn-2-one
CID 130479047
(2S)-2,5-dimethyl-5-(methylamino)-4-oxohexanamide
CID 157242998
7,7,7-trifluoro-2-methyl-2-(methylamino)heptan-3-one
CID 116566472
7,7-dimethyl-3-propan-2-yloct-5-yn-2-one
CID 130478596
7,7-dimethyloct-5-ynoic acid
CID 126973766
2,6,6-trimethylhept-4-ynoic acid
CID 21307528
2,2-dimethylhexan-3-one;2,2-dimethylhex-3-yne;yttrium
CID 160876652
5,5-dimethyl-1-pyrrolidin-3-ylhex-3-yn-1-one
CID 130478991

Frequently Asked Questions

What is the IUPAC name of 2,7,7-trimethyl-2-(methylamino)oct-5-yn-3-one?
The IUPAC name of 2,7,7-trimethyl-2-(methylamino)oct-5-yn-3-one (CID 130478990) is 2,7,7-trimethyl-2-(methylamino)oct-5-yn-3-one.
What is the SMILES notation for 2,7,7-trimethyl-2-(methylamino)oct-5-yn-3-one?
The canonical SMILES for 2,7,7-trimethyl-2-(methylamino)oct-5-yn-3-one is CNC(C)(C)C(=O)CC#CC(C)(C)C.
What is the InChIKey of 2,7,7-trimethyl-2-(methylamino)oct-5-yn-3-one?
The InChIKey is HQPVDBYLURCGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-11(2,3)9-7-8-10(14)12(4,5)13-6/h13H,8H2,1-6H3.
What are the key properties of 2,7,7-trimethyl-2-(methylamino)oct-5-yn-3-one?
2,7,7-trimethyl-2-(methylamino)oct-5-yn-3-one has a molecular weight of 195.31 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,7-trimethyl-2-(methylamino)oct-5-yn-3-one is sourced from PubChem (CID 130478990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).