Senecioic Acid

CAT: 1299-RG-S051401-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RG-S051401-02Size:25 mg

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CAS Number

541-47-9

Synonyms

Senecioic acid

Molecular Formula

C5H8O2

Molecular Weight

100.12

Product Name Synonym

Senecioic acid

Chemical Information

3-Methyl-2-butenoic acid

3-methylbut-2-enoic acid is a methyl-branched fatty acid that is but-2-enoic acid bearing a methyl substituent at position 3. It has a role as a plant metabolite. It is a monounsaturated fatty acid, a short-chain fatty acid, a methyl-branched fatty acid and an alpha,beta-unsaturated monocarboxylic acid. It is functionally related to a 2-butenoic acid.

CAS Number	541-47-9
PubChem CID	10931
IUPAC Name	3-methylbut-2-enoic acid
Molecular Formula	C5H8O2
Molecular Weight	100.12
XLogP	1.2
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	7
Formal Charge	0
Complexity	98

SMILES

CC(=CC(=O)O)C

InChI

InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7)

InChIKey

YYPNJNDODFVZLE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 541-47-9

CID: 10931

Formula: C5H8O2

MW: 100.12

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	100.12
XLogP3	1.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	100.052429494
Monoisotopic Mass	100.052429494
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	98.6
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

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Catalog	Name
GTR19158354-01	Senecioic acid
OR1071368-01	Acid-apeg6-acid
MBS6083807-01	Medronic Acid (Methylenebiphosphonic Acid, Methylenediphosphonic Acid, Methanebisphosphonic Acid, Methanediphosphonic Acid, MDP)
L2500-01	Lipoic Acid (Thioctic Acid, (±) -α-Lipoic Acid)
041005	Cacodylic Acid (dimethylarsonic acid, dimethylarsinic acid)
O5678	Octanoic acid (Caorylic acid)
FR11870-01	Ribonucleic acid free acid
300571	Liquidambaric acid (Betulonic acid)
300068	Chicoric acid (Cichoric acid)
MBS384708-01	Fumalic acid (Ferulic acid)

Senecioic Acid

Chemical Information

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