(4,4-dimethyl-2-oxopentylidene)-methylideneazanium

C8H14NO+ — CID 147462942

IUPAC(4,4-dimethyl-2-oxopentylidene)-methylideneazanium
SMILESC=[N+]=CC(=O)CC(C)(C)C
InChIInChI=1S/C8H14NO/c1-8(2,3)5-7(10)6-9-4/h6H,4-5H2,1-3H3/q+1
InChIKeyFGLCIWGQAPWCNF-UHFFFAOYSA-N
MW140.21 g/mol
LogP0.83
Rot. Bonds2

About (4,4-dimethyl-2-oxopentylidene)-methylideneazanium

(4,4-dimethyl-2-oxopentylidene)-methylideneazanium (PubChem CID 147462942) has the molecular formula C8H14NO+ and a molecular weight of 140.21 g/mol. Its IUPAC name is (4,4-dimethyl-2-oxopentylidene)-methylideneazanium.

Molecular Properties

Compound Name(4,4-dimethyl-2-oxopentylidene)-methylideneazanium
PubChem CID147462942
Molecular FormulaC8H14NO+
Molecular Weight140.21 g/mol
Exact Mass140.11
IUPAC Name(4,4-dimethyl-2-oxopentylidene)-methylideneazanium
SMILESC=[N+]=CC(=O)CC(C)(C)C
InChIInChI=1S/C8H14NO/c1-8(2,3)5-7(10)6-9-4/h6H,4-5H2,1-3H3/q+1
InChIKeyFGLCIWGQAPWCNF-UHFFFAOYSA-N
XLogP0.83
TPSA31.17 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.21
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-2-oxopentylidene)-methylideneazanium?
The IUPAC name of (4,4-dimethyl-2-oxopentylidene)-methylideneazanium (CID 147462942) is (4,4-dimethyl-2-oxopentylidene)-methylideneazanium.
What is the SMILES notation for (4,4-dimethyl-2-oxopentylidene)-methylideneazanium?
The canonical SMILES for (4,4-dimethyl-2-oxopentylidene)-methylideneazanium is C=[N+]=CC(=O)CC(C)(C)C.
What is the InChIKey of (4,4-dimethyl-2-oxopentylidene)-methylideneazanium?
The InChIKey is FGLCIWGQAPWCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14NO/c1-8(2,3)5-7(10)6-9-4/h6H,4-5H2,1-3H3/q+1.
What are the key properties of (4,4-dimethyl-2-oxopentylidene)-methylideneazanium?
(4,4-dimethyl-2-oxopentylidene)-methylideneazanium has a molecular weight of 140.21 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-2-oxopentylidene)-methylideneazanium is sourced from PubChem (CID 147462942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).