(E)-7-amino-3-(2-methylpropyl)hept-3-en-2-one

C11H21NO — CID 129200286

IUPAC(E)-7-amino-3-(2-methylpropyl)hept-3-en-2-one
SMILESCC(=O)/C(=C/CCCN)CC(C)C
InChIInChI=1S/C11H21NO/c1-9(2)8-11(10(3)13)6-4-5-7-12/h6,9H,4-5,7-8,12H2,1-3H3/b11-6+
InChIKeyULJVWSNNRVQYNE-IZZDOVSWSA-N
MW183.29 g/mol
LogP2.29
Rot. Bonds6

About (E)-7-amino-3-(2-methylpropyl)hept-3-en-2-one

(E)-7-amino-3-(2-methylpropyl)hept-3-en-2-one (PubChem CID 129200286) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is (E)-7-amino-3-(2-methylpropyl)hept-3-en-2-one.

Molecular Properties

Compound Name(E)-7-amino-3-(2-methylpropyl)hept-3-en-2-one
PubChem CID129200286
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name(E)-7-amino-3-(2-methylpropyl)hept-3-en-2-one
SMILESCC(=O)/C(=C/CCCN)CC(C)C
InChIInChI=1S/C11H21NO/c1-9(2)8-11(10(3)13)6-4-5-7-12/h6,9H,4-5,7-8,12H2,1-3H3/b11-6+
InChIKeyULJVWSNNRVQYNE-IZZDOVSWSA-N
XLogP2.29
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-7-amino-3-(2-methylpropyl)hept-3-en-2-one?
The IUPAC name of (E)-7-amino-3-(2-methylpropyl)hept-3-en-2-one (CID 129200286) is (E)-7-amino-3-(2-methylpropyl)hept-3-en-2-one.
What is the SMILES notation for (E)-7-amino-3-(2-methylpropyl)hept-3-en-2-one?
The canonical SMILES for (E)-7-amino-3-(2-methylpropyl)hept-3-en-2-one is CC(=O)/C(=C/CCCN)CC(C)C.
What is the InChIKey of (E)-7-amino-3-(2-methylpropyl)hept-3-en-2-one?
The InChIKey is ULJVWSNNRVQYNE-IZZDOVSWSA-N. The full InChI is InChI=1S/C11H21NO/c1-9(2)8-11(10(3)13)6-4-5-7-12/h6,9H,4-5,7-8,12H2,1-3H3/b11-6+.
What are the key properties of (E)-7-amino-3-(2-methylpropyl)hept-3-en-2-one?
(E)-7-amino-3-(2-methylpropyl)hept-3-en-2-one has a molecular weight of 183.29 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-amino-3-(2-methylpropyl)hept-3-en-2-one is sourced from PubChem (CID 129200286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).