Homobutein

CAT: 0607-BA2201-1Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0607-BA2201-1Size:1 mg

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CAS Number

34000-39-0

Molecular Formula

C16H14O5

Molecular Weight

286.28

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

Homobutein

Homobutein is a member of chalcones.

CAS Number	34000-39-0
PubChem CID	6438092
IUPAC Name	(E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
Molecular Formula	C16H14O5
Molecular Weight	286.28
XLogP	3.1
Topological Polar Surface Area	87
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	21
Formal Charge	0
Complexity	381

SMILES

COC1=C(C=CC(=C1)/C=C/C(=O)C2=C(C=C(C=C2)O)O)O

InChI

InChI=1S/C16H14O5/c1-21-16-8-10(3-7-14(16)19)2-6-13(18)12-5-4-11(17)9-15(12)20/h2-9,17,19-20H,1H3/b6-2+

InChIKey

BWFSBUVPIAIXKJ-QHHAFSJGSA-N

Chemical Structure

2D Structure

CAS: 34000-39-0

CID: 6438092

Formula: C16H14O5

MW: 286.28

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	286.28
XLogP3	3.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	286.08412354
Monoisotopic Mass	286.08412354
Topological Polar Surface Area	87 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	381
Isotope Atom Count	0
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

Catalog	Name
GTR19164615-01	Homobutein