2-amino-5-ethyl-4-propylhept-4-en-3-one

C12H23NO — CID 162446481

IUPAC2-amino-5-ethyl-4-propylhept-4-en-3-one
SMILESCCCC(C(=O)C(C)N)=C(CC)CC
InChIInChI=1S/C12H23NO/c1-5-8-11(10(6-2)7-3)12(14)9(4)13/h9H,5-8,13H2,1-4H3
InChIKeyPLNZZWCERYVRAR-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.82
Rot. Bonds6

About 2-amino-5-ethyl-4-propylhept-4-en-3-one

2-amino-5-ethyl-4-propylhept-4-en-3-one (PubChem CID 162446481) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 2-amino-5-ethyl-4-propylhept-4-en-3-one.

Molecular Properties

Compound Name2-amino-5-ethyl-4-propylhept-4-en-3-one
PubChem CID162446481
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name2-amino-5-ethyl-4-propylhept-4-en-3-one
SMILESCCCC(C(=O)C(C)N)=C(CC)CC
InChIInChI=1S/C12H23NO/c1-5-8-11(10(6-2)7-3)12(14)9(4)13/h9H,5-8,13H2,1-4H3
InChIKeyPLNZZWCERYVRAR-UHFFFAOYSA-N
XLogP2.82
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.82
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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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-ethyl-4-propylhept-4-en-3-one?
The IUPAC name of 2-amino-5-ethyl-4-propylhept-4-en-3-one (CID 162446481) is 2-amino-5-ethyl-4-propylhept-4-en-3-one.
What is the SMILES notation for 2-amino-5-ethyl-4-propylhept-4-en-3-one?
The canonical SMILES for 2-amino-5-ethyl-4-propylhept-4-en-3-one is CCCC(C(=O)C(C)N)=C(CC)CC.
What is the InChIKey of 2-amino-5-ethyl-4-propylhept-4-en-3-one?
The InChIKey is PLNZZWCERYVRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-5-8-11(10(6-2)7-3)12(14)9(4)13/h9H,5-8,13H2,1-4H3.
What are the key properties of 2-amino-5-ethyl-4-propylhept-4-en-3-one?
2-amino-5-ethyl-4-propylhept-4-en-3-one has a molecular weight of 197.32 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-ethyl-4-propylhept-4-en-3-one is sourced from PubChem (CID 162446481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).