Cyclopentylmalonic acid

CAT: 0127-OR937726-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-OR937726-01Size:1 g

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CAS Number

5660-81-1

MDL Number

MFCD00059515

Purity

95%

Smiles

OC(=O)C(C1CCCC1)C(=O)O

Chemical Information

Cyclopentylmalonic Acid

CAS Number	5660-81-1
PubChem CID	231700
IUPAC Name	2-cyclopentylpropanedioic acid
Molecular Formula	C8H12O4
Molecular Weight	172.18
XLogP	1.7
Topological Polar Surface Area	74.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	12
Formal Charge	0
Complexity	179

SMILES

C1CCC(C1)C(C(=O)O)C(=O)O

InChI

InChI=1S/C8H12O4/c9-7(10)6(8(11)12)5-3-1-2-4-5/h5-6H,1-4H2,(H,9,10)(H,11,12)

InChIKey

DRHLPIHNSBNMFF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 5660-81-1

CID: 231700

Formula: C8H12O4

MW: 172.18

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	172.18
XLogP3	1.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	172.07355886
Monoisotopic Mass	172.07355886
Topological Polar Surface Area	74.6 Å²
Heavy Atom Count	12
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

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Catalog	Name
sc-485270	Cyclopentylmalonic Acid
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