7-amino-2-methylhept-2-en-4-one

C8H15NO — CID 116553411

IUPAC7-amino-2-methylhept-2-en-4-one
SMILESCC(C)=CC(=O)CCCN
InChIInChI=1S/C8H15NO/c1-7(2)6-8(10)4-3-5-9/h6H,3-5,9H2,1-2H3
InChIKeyZADQBDLFRJXGKL-UHFFFAOYSA-N
MW141.21 g/mol
LogP1.26
Rot. Bonds4

About 7-amino-2-methylhept-2-en-4-one

7-amino-2-methylhept-2-en-4-one (PubChem CID 116553411) has the molecular formula C8H15NO and a molecular weight of 141.21 g/mol. Its IUPAC name is 7-amino-2-methylhept-2-en-4-one.

Molecular Properties

Compound Name7-amino-2-methylhept-2-en-4-one
PubChem CID116553411
Molecular FormulaC8H15NO
Molecular Weight141.21 g/mol
Exact Mass141.12
IUPAC Name7-amino-2-methylhept-2-en-4-one
SMILESCC(C)=CC(=O)CCCN
InChIInChI=1S/C8H15NO/c1-7(2)6-8(10)4-3-5-9/h6H,3-5,9H2,1-2H3
InChIKeyZADQBDLFRJXGKL-UHFFFAOYSA-N
XLogP1.26
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.21
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methyloct-2-en-4-one
CID 29838
ethyl 9-methyl-7-oxodec-8-enoate
CID 24976215
2-methyl-7-methylsulfonylhept-2-en-4-one
CID 103455452
6-methyl-4-oxohept-5-enoic acid
CID 54106294
acetic acid;alumane;propane-1,3-diamine
CID 173265651
N-ethyl-6-methyl-4-oxohept-5-enamide
CID 90339098
4-amino-N-(2,2,3,3-tetramethylcyclopropyl)butanamide
CID 79362190
acetic acid;propane-1,3-diamine
CID 158444659
(E)-4-methylhex-4-en-1-amine
CID 55285525
4-amino-N-prop-2-ynylbutanamide
CID 24695167
5-amino-2-propan-2-ylidenepentanamide
CID 87060156
5-amino-2-propan-2-ylidenepentanal
CID 173295367

Frequently Asked Questions

What is the IUPAC name of 7-amino-2-methylhept-2-en-4-one?
The IUPAC name of 7-amino-2-methylhept-2-en-4-one (CID 116553411) is 7-amino-2-methylhept-2-en-4-one.
What is the SMILES notation for 7-amino-2-methylhept-2-en-4-one?
The canonical SMILES for 7-amino-2-methylhept-2-en-4-one is CC(C)=CC(=O)CCCN.
What is the InChIKey of 7-amino-2-methylhept-2-en-4-one?
The InChIKey is ZADQBDLFRJXGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO/c1-7(2)6-8(10)4-3-5-9/h6H,3-5,9H2,1-2H3.
What are the key properties of 7-amino-2-methylhept-2-en-4-one?
7-amino-2-methylhept-2-en-4-one has a molecular weight of 141.21 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-methylhept-2-en-4-one is sourced from PubChem (CID 116553411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).