4-Oxo-2 (E) -nonenal-d3

CAT: 0926-NCC40091Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0926-NCC40091Size:1 mg

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CAS Number

1313400-91-7

Smiles

CCCCCC (=O) C=CC=O

Molecular Formula

C9H14O2

Molecular Weight

157.22 g/mol

Controlled

Chemical Information

4-oxo-2-Nonenal-d3

CAS Number	1313400-91-7
PubChem CID	53381675
IUPAC Name	(E)-9,9,9-trideuterio-4-oxonon-2-enal
Molecular Formula	C9H14O2
Molecular Weight	157.22
XLogP	1.6
Topological Polar Surface Area	34.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Heavy Atom Count	11
Formal Charge	0
Complexity	148

SMILES

[2H]C([2H])([2H])CCCCC(=O)/C=C/C=O

InChI

InChI=1S/C9H14O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-8H,2-4,6H2,1H3/b7-5+/i1D3

InChIKey

SEPPVOUBHWNCAW-PKJLGKQPSA-N

Chemical Structure

2D Structure

CAS: 1313400-91-7

CID: 53381675

Formula: C9H14O2

MW: 157.22

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	157.22
XLogP3	1.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Exact Mass	157.118209923
Monoisotopic Mass	157.118209923
Topological Polar Surface Area	34.1 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	148
Isotope Atom Count	3
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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