4-Hydroxy-4-methyl-pent-2-ynoic acid

CAT: 0926-ACA62425-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0926-ACA62425-01Size:250 mg

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CAS Number

50624-25-4

MDL Number

MFCD05863690

Smiles

CC (C) (C#CC (=O) O) O

Molecular Formula

C6H8O3

Molecular Weight

128.13 g/mol

Controlled

Chemical Information

4-Hydroxy-4-methylpent-2-ynoic acid

CAS Number	50624-25-4
PubChem CID	3164166
IUPAC Name	4-hydroxy-4-methylpent-2-ynoic acid
Molecular Formula	C6H8O3
Molecular Weight	128.13
XLogP	0.1
Topological Polar Surface Area	57.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	9
Formal Charge	0
Complexity	179

SMILES

CC(C)(C#CC(=O)O)O

InChI

InChI=1S/C6H8O3/c1-6(2,9)4-3-5(7)8/h9H,1-2H3,(H,7,8)

InChIKey

SSMODACYDJLXEK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 50624-25-4

CID: 3164166

Formula: C6H8O3

MW: 128.13

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	128.13
XLogP3	0.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	128.047344113
Monoisotopic Mass	128.047344113
Topological Polar Surface Area	57.5 Å²
Heavy Atom Count	9
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

Catalog	Name
QCA99470-01	2- (Prop-2-yn-1-yl) pent-4-ynoic acid
CCA41850	4,4-Dimethylpent-2-ynoic acid
PDC73431-01	4-Cyclopropylbut-2-ynoic acid
EBA83475-01	2-Aminohex-4-ynoic acid
PCC91114-01	2-Cyclopropylpent-4-ynoic acid
HBA97841-01	4-Phenoxybut-2-ynoic acid
RHA21587	2- ({[ (9H-Fluoren-9-yl) methoxy]carbonyl}amino) pent-4-ynoic acid
HAA21849-01	4-Phenylbut-3-ynoic acid
TGA76294-01	4- (tert-Butoxycarbonylamino) but-2-ynoic Acid
QJB23334	3- (4-Hydroxyphenyl) hex-4-ynoic acid

Catalog	Name
sc-316522	4-Hydroxy-4-methyl-pent-2-ynoic acid
OR5526-01	Pent-4-ynoic acid
OR1073466-01	4-Hydroxy-4-methylpent-2-ynoic acid
RG-A260119-01	2- ((Tert-Butoxycarbonyl) Amino) Pent-4-Ynoic Acid
PC107073	2-Hydroxy-4-methyl-2- (trifluoromethyl) pent-4-enoic acid
HY-W014259-01	(S) -2- ((tert-Butoxycarbonyl) amino) pent-4-ynoic acid
GTR19113375	(R) -2- ((tert-Butoxycarbonyl) amino) pent-4-ynoic acid
OR1053663-01	2- (Prop-2-yn-1-yl) pent-4-ynoic acid
OR945430	2-Acetamido-4-methyl-pent-4-enoic acid
OR79939-01	4,4-Dimethylpent-2-ynoic acid