4-Octyl Itaconate 50mg

CAT: 0628-A19731-50Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0628-A19731-50Size:50 mg

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CAS Number

3133-16-2

Chemical Information

4-Octyl itaconate

CAS Number	3133-16-2
PubChem CID	71360202
IUPAC Name	3-octan-4-yloxycarbonylbut-3-enoate
Molecular Formula	C13H21O4-
Molecular Weight	241.30
XLogP	3.9
Topological Polar Surface Area	66.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	9
Heavy Atom Count	17
Formal Charge	-1
Complexity	265

SMILES

CCCCC(CCC)OC(=O)C(=C)CC(=O)[O-]

InChI

InChI=1S/C13H22O4/c1-4-6-8-11(7-5-2)17-13(16)10(3)9-12(14)15/h11H,3-9H2,1-2H3,(H,14,15)/p-1

InChIKey

GIRJEIMINMHXQS-UHFFFAOYSA-M

Chemical Structure

2D Structure

CAS: 3133-16-2

CID: 71360202

Formula: C13H21O4-

MW: 241.30

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	241.30
XLogP3	3.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	9
Exact Mass	241.14398415
Monoisotopic Mass	241.14398415
Topological Polar Surface Area	66.4 Å²
Heavy Atom Count	17
Formal Charge	-1
Complexity	265
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
A19731-500	4-Octyl Itaconate 500mg
A19731-200	4-Octyl Itaconate 200mg
A19731-100	4-Octyl Itaconate 100mg
A19731-25	4-Octyl Itaconate 25mg
A19731-10	4-Octyl Itaconate 10mg
A19731-10mM-D	4-Octyl Itaconate 10mM * 1mL in DMSO
A21682-50	(2S) -Octyl-α -hydroxyglutarate 50mg
A19969-50	(2R) -Octyl-α -hydroxyglutarate 50mg
A24156-50	ERK-IN-4 50mg
A17139-50	Aftin-4 50mg

Catalog	Name
MBS3844184-01	4-Octyl Itaconate