5-amino-2,6,6-trimethylhept-1-en-4-one

C10H19NO — CID 116611540

IUPAC5-amino-2,6,6-trimethylhept-1-en-4-one
SMILESC=C(C)CC(=O)C(N)C(C)(C)C
InChIInChI=1S/C10H19NO/c1-7(2)6-8(12)9(11)10(3,4)5/h9H,1,6,11H2,2-5H3
InChIKeySJZDCGIMJQMTKT-UHFFFAOYSA-N
MW169.27 g/mol
LogP1.90
Rot. Bonds3

About 5-amino-2,6,6-trimethylhept-1-en-4-one

5-amino-2,6,6-trimethylhept-1-en-4-one (PubChem CID 116611540) has the molecular formula C10H19NO and a molecular weight of 169.27 g/mol. Its IUPAC name is 5-amino-2,6,6-trimethylhept-1-en-4-one.

Molecular Properties

Compound Name5-amino-2,6,6-trimethylhept-1-en-4-one
PubChem CID116611540
Molecular FormulaC10H19NO
Molecular Weight169.27 g/mol
Exact Mass169.15
IUPAC Name5-amino-2,6,6-trimethylhept-1-en-4-one
SMILESC=C(C)CC(=O)C(N)C(C)(C)C
InChIInChI=1S/C10H19NO/c1-7(2)6-8(12)9(11)10(3,4)5/h9H,1,6,11H2,2-5H3
InChIKeySJZDCGIMJQMTKT-UHFFFAOYSA-N
XLogP1.90
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-amino-5,5-dimethylhexan-3-one
CID 58054153
2,5,6-trimethylhept-1-en-4-one
CID 115780430
2,4,4-trimethylpent-1-en-3-amine
CID 15063448
(2R)-2-amino-3,3-dimethyl-N-[2-(2-methylprop-2-enoxy)ethyl]butanamide
CID 104929441
5-amino-6,6-dimethylhept-1-yn-4-one
CID 116611317
2-amino-3,3-dimethyl-N,N-bis(prop-2-enyl)butanamide
CID 76892270
2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]butanoic acid
CID 103929498
2-amino-N,N-bis(2-amino-2-oxoethyl)-3,3-dimethylbutanamide
CID 76977906
N-(2-acetamidoethyl)-2-amino-3,3-dimethylbutanamide
CID 76893602
2-amino-N-(1,3-dihydroxypropyl)-3,3-dimethylbutanamide;hydrochloride
CID 87213066
1-(ethylamino)-2,5-dimethylhex-5-en-3-one
CID 116565362
5-methyl-3-oxo-2-prop-1-en-2-ylhex-5-enoic acid
CID 90749497

Frequently Asked Questions

What is the IUPAC name of 5-amino-2,6,6-trimethylhept-1-en-4-one?
The IUPAC name of 5-amino-2,6,6-trimethylhept-1-en-4-one (CID 116611540) is 5-amino-2,6,6-trimethylhept-1-en-4-one.
What is the SMILES notation for 5-amino-2,6,6-trimethylhept-1-en-4-one?
The canonical SMILES for 5-amino-2,6,6-trimethylhept-1-en-4-one is C=C(C)CC(=O)C(N)C(C)(C)C.
What is the InChIKey of 5-amino-2,6,6-trimethylhept-1-en-4-one?
The InChIKey is SJZDCGIMJQMTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO/c1-7(2)6-8(12)9(11)10(3,4)5/h9H,1,6,11H2,2-5H3.
What are the key properties of 5-amino-2,6,6-trimethylhept-1-en-4-one?
5-amino-2,6,6-trimethylhept-1-en-4-one has a molecular weight of 169.27 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2,6,6-trimethylhept-1-en-4-one is sourced from PubChem (CID 116611540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).