5-amino-6,6-dimethylhept-1-yn-4-one

C9H15NO — CID 116611317

IUPAC5-amino-6,6-dimethylhept-1-yn-4-one
SMILESC#CCC(=O)C(N)C(C)(C)C
InChIInChI=1S/C9H15NO/c1-5-6-7(11)8(10)9(2,3)4/h1,8H,6,10H2,2-4H3
InChIKeyIASRLVWQZGDTTE-UHFFFAOYSA-N
MW153.22 g/mol
LogP0.95
Rot. Bonds2

About 5-amino-6,6-dimethylhept-1-yn-4-one

5-amino-6,6-dimethylhept-1-yn-4-one (PubChem CID 116611317) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 5-amino-6,6-dimethylhept-1-yn-4-one.

Molecular Properties

Compound Name5-amino-6,6-dimethylhept-1-yn-4-one
PubChem CID116611317
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name5-amino-6,6-dimethylhept-1-yn-4-one
SMILESC#CCC(=O)C(N)C(C)(C)C
InChIInChI=1S/C9H15NO/c1-5-6-7(11)8(10)9(2,3)4/h1,8H,6,10H2,2-4H3
InChIKeyIASRLVWQZGDTTE-UHFFFAOYSA-N
XLogP0.95
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-6,6-dimethylhept-1-yn-4-one
CID 103456164
(4S)-4-amino-5,5-dimethylhexan-3-one
CID 58054153
5-amino-2,6,6-trimethylhept-1-en-4-one
CID 116611540
(2R)-2-amino-N-hex-5-ynyl-3,3-dimethylbutanamide
CID 106213078
(2R)-2-amino-3,3-dimethyl-1-(4-prop-2-ynylpiperazin-1-yl)butan-1-one
CID 113353381
2-amino-3,3-dimethylbutanethioic S-acid
CID 141177155
tert-butyl (2S)-2-amino-3,3-dimethylbutanoate;hydrochloride
CID 56776989
5-amino-6,6-dimethyl-1-methylsulfonylheptan-4-one
CID 116611382
tert-butyl (2S)-2-aminopent-4-ynoate
CID 44754800
(2-methylpropan-2-yl)oxycarbonyl 2-aminopent-4-ynoate
CID 56982899
5-(aminomethyl)-7-methyloct-1-yn-4-one
CID 116597798
5-amino-6,6-dimethyl-1-morpholin-4-ylheptan-4-one
CID 58441848

Frequently Asked Questions

What is the IUPAC name of 5-amino-6,6-dimethylhept-1-yn-4-one?
The IUPAC name of 5-amino-6,6-dimethylhept-1-yn-4-one (CID 116611317) is 5-amino-6,6-dimethylhept-1-yn-4-one.
What is the SMILES notation for 5-amino-6,6-dimethylhept-1-yn-4-one?
The canonical SMILES for 5-amino-6,6-dimethylhept-1-yn-4-one is C#CCC(=O)C(N)C(C)(C)C.
What is the InChIKey of 5-amino-6,6-dimethylhept-1-yn-4-one?
The InChIKey is IASRLVWQZGDTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-5-6-7(11)8(10)9(2,3)4/h1,8H,6,10H2,2-4H3.
What are the key properties of 5-amino-6,6-dimethylhept-1-yn-4-one?
5-amino-6,6-dimethylhept-1-yn-4-one has a molecular weight of 153.22 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6,6-dimethylhept-1-yn-4-one is sourced from PubChem (CID 116611317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).