Question

2 methyl 3 ethyl hexanal

Answer 1

Names and Identifiers

Computed Descriptors

IUPAC Name

3-ethyl-2-methylhexanal

from PubChem

InChI

InChI=1S/C9H18O/c1-4-6-9(5-2)8(3)7-10/h7-9H,4-6H2,1-3H3

from PubChem

InChI Key

YWSLXSJLOZTYQX-UHFFFAOYSA-N

from PubChem

Canonical SMILES

CCCC(CC)C(C)C=O

from PubChem

Molecular Formula

C9H18O

from PubChem

Synonyms

Depositor-Supplied Synonyms

SCHEMBL7598223

from PubChem

Chemical and Physical Properties

Computed Properties

Property NameProperty ValueMolecular Weight142.242 g/molHydrogen Bond Donor Count0Hydrogen Bond Acceptor Count1Rotatable Bond Count5Complexity88.7CACTVS Substructure Key FingerprintAAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQCggAICAAAAAAAIAAgQgAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEICAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==Topological Polar Surface Area17.1 A^2Monoisotopic Mass142.136 g/molExact Mass142.136 g/molXLogP3-AA3.2Compound Is CanonicalizedtrueFormal Charge0Heavy Atom Count10Defined Atom Stereocenter Count0Undefined Atom Stereocenter Count2Defined Bond Stereocenter Count0Undefined Bond Stereocenter Count0Isotope Atom Count0Covalently-Bonded Unit Count