(5-ethyl-3-oxo-4-propylhept-4-en-2-yl)azanium chloride

C12H24ClNO — CID 162446480

IUPAC(5-ethyl-3-oxo-4-propylhept-4-en-2-yl)azanium chloride
SMILESCCCC(C(=O)C(C)[NH3+])=C(CC)CC.[Cl-]
InChIInChI=1S/C12H23NO.ClH/c1-5-8-11(10(6-2)7-3)12(14)9(4)13;/h9H,5-8,13H2,1-4H3;1H
InChIKeyJEVQPRRQTWYAIN-UHFFFAOYSA-N
MW233.78 g/mol
LogP-0.89
Rot. Bonds6

About (5-ethyl-3-oxo-4-propylhept-4-en-2-yl)azanium chloride

(5-ethyl-3-oxo-4-propylhept-4-en-2-yl)azanium chloride (PubChem CID 162446480) has the molecular formula C12H24ClNO and a molecular weight of 233.78 g/mol. Its IUPAC name is (5-ethyl-3-oxo-4-propylhept-4-en-2-yl)azanium chloride.

Molecular Properties

Compound Name(5-ethyl-3-oxo-4-propylhept-4-en-2-yl)azanium chloride
PubChem CID162446480
Molecular FormulaC12H24ClNO
Molecular Weight233.78 g/mol
Exact Mass233.15
IUPAC Name(5-ethyl-3-oxo-4-propylhept-4-en-2-yl)azanium chloride
SMILESCCCC(C(=O)C(C)[NH3+])=C(CC)CC.[Cl-]
InChIInChI=1S/C12H23NO.ClH/c1-5-8-11(10(6-2)7-3)12(14)9(4)13;/h9H,5-8,13H2,1-4H3;1H
InChIKeyJEVQPRRQTWYAIN-UHFFFAOYSA-N
XLogP-0.89
TPSA44.71 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.78
LogP ≤ 5-0.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (5-ethyl-3-oxo-4-propylhept-4-en-2-yl)azanium chloride?
The IUPAC name of (5-ethyl-3-oxo-4-propylhept-4-en-2-yl)azanium chloride (CID 162446480) is (5-ethyl-3-oxo-4-propylhept-4-en-2-yl)azanium chloride.
What is the SMILES notation for (5-ethyl-3-oxo-4-propylhept-4-en-2-yl)azanium chloride?
The canonical SMILES for (5-ethyl-3-oxo-4-propylhept-4-en-2-yl)azanium chloride is CCCC(C(=O)C(C)[NH3+])=C(CC)CC.[Cl-].
What is the InChIKey of (5-ethyl-3-oxo-4-propylhept-4-en-2-yl)azanium chloride?
The InChIKey is JEVQPRRQTWYAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO.ClH/c1-5-8-11(10(6-2)7-3)12(14)9(4)13;/h9H,5-8,13H2,1-4H3;1H.
What are the key properties of (5-ethyl-3-oxo-4-propylhept-4-en-2-yl)azanium chloride?
(5-ethyl-3-oxo-4-propylhept-4-en-2-yl)azanium chloride has a molecular weight of 233.78 g/mol, XLogP of -0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-3-oxo-4-propylhept-4-en-2-yl)azanium chloride is sourced from PubChem (CID 162446480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).