Hedione

CAT: 0926-FH44413-01Size: 2 KgDry Ice: NoHazardous: No

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CAT#:0926-FH44413-01Size:2 Kg

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CAS Number

24851-98-7

MDL Number

MFCD00151188

Smiles

CCCCCC1C (CCC1=O) CC (=O) OC

Molecular Formula

C13H22O3

Molecular Weight

226.31 g/mol

Controlled

Chemical Information

Hedione

Methyl 2-(3-oxo-2-pentylcyclopentyl)acetate is a lipid. It is functionally related to a jasmonic acid.

CAS Number	24851-98-7
PubChem CID	102861
IUPAC Name	methyl 2-(3-oxo-2-pentylcyclopentyl)acetate
Molecular Formula	C13H22O3
Molecular Weight	226.31
XLogP	2.7
Topological Polar Surface Area	43.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Heavy Atom Count	16
Formal Charge	0
Complexity	248

SMILES

CCCCCC1C(CCC1=O)CC(=O)OC

InChI

InChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h10-11H,3-9H2,1-2H3

InChIKey

KVWWIYGFBYDJQC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 24851-98-7

CID: 102861

Formula: C13H22O3

MW: 226.31

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	226.31
XLogP3	2.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Exact Mass	226.15689456
Monoisotopic Mass	226.15689456
Topological Polar Surface Area	43.4 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	248
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
MBS575936	Methyl Dihydrojasmonate; Hedione