Elemicin

CAT: 0127-BUP16524-03Size: 500 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP16524-03Size:500 mg

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CAS Number

487-11-6

Synonyms

Elemicine, 3,4,5-trimethoxyallylbenzene

Purity

=95%

Smiles

COC1=CC(CC=C)=CC(OC)=C1OC

Chemical Information

Elemicin

Elemicin is an olefinic compound.

CAS Number	487-11-6
PubChem CID	10248
IUPAC Name	1,2,3-trimethoxy-5-prop-2-enylbenzene
Molecular Formula	C12H16O3
Molecular Weight	208.25
XLogP	2.5
Topological Polar Surface Area	27.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Heavy Atom Count	15
Formal Charge	0
Complexity	179

SMILES

COC1=CC(=CC(=C1OC)OC)CC=C

InChI

InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7-8H,1,6H2,2-4H3

InChIKey

BPLQKQKXWHCZSS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 487-11-6

CID: 10248

Formula: C12H16O3

MW: 208.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	208.25
XLogP3	2.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	208.109944368
Monoisotopic Mass	208.109944368
Topological Polar Surface Area	27.7 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	179
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