Xanomeline Impurity 42

CAT: 1299-RM-X011342-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-X011342-01Size:10 mg

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CAS Number

18325-74-1

Synonyms

Ethyl 2-allylpent-4-enoate

Molecular Formula

C10H16O2

Molecular Weight

168.24

Target Alternative Name

Xanomeline

Chemical Information

Diallylacetic Acid Ethyl Ester

CAS Number	18325-74-1
PubChem CID	10877522
IUPAC Name	ethyl 2-prop-2-enylpent-4-enoate
Molecular Formula	C10H16O2
Molecular Weight	168.23
XLogP	2.7
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Heavy Atom Count	12
Formal Charge	0
Complexity	151

SMILES

CCOC(=O)C(CC=C)CC=C

InChI

InChI=1S/C10H16O2/c1-4-7-9(8-5-2)10(11)12-6-3/h4-5,9H,1-2,6-8H2,3H3

InChIKey

UJPKJTLFVKISHN-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 18325-74-1

CID: 10877522

Formula: C10H16O2

MW: 168.23

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	168.23
XLogP3	2.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Exact Mass	168.115029749
Monoisotopic Mass	168.115029749
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	151
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
CS-O-63051	Xanomeline Impurity 29
CS-O-61915	Xanomeline impurity 4
CS-O-59491	Xanomeline impurity 27
CS-O-58796	Xanomeline Impurity 7
CS-O-56222	Xanomeline impurity 2
AR-X19853-01	Xanomeline Impurity 3
AR-X19865-01	Xanomeline Impurity 18
AR-X19864-01	Xanomeline Impurity 38
CS-O-63681	Xanomeline Impurity 31
CS-O-62989	Xanomeline Hydroxy Impurity