4-Ketopimelic acid

CAT: 0926-FK76711-01Size: 2 gDry Ice: NoHazardous: No

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CAT#:0926-FK76711-01Size:2 g

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CAS Number

502-50-1

MDL Number

MFCD00002798

Smiles

C (CC (=O) O) C (=O) CCC (=O) O

Molecular Formula

C7H10O5

Molecular Weight

174.15 g/mol

Controlled

Chemical Information

4-Oxopimelic acid

CAS Number	502-50-1
PubChem CID	95084
IUPAC Name	4-oxoheptanedioic acid
Molecular Formula	C7H10O5
Molecular Weight	174.15
XLogP	-1.2
Topological Polar Surface Area	91.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Heavy Atom Count	12
Formal Charge	0
Complexity	176

SMILES

C(CC(=O)O)C(=O)CCC(=O)O

InChI

InChI=1S/C7H10O5/c8-5(1-3-6(9)10)2-4-7(11)12/h1-4H2,(H,9,10)(H,11,12)

InChIKey

UDDSEESQRGPVIL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 502-50-1

CID: 95084

Formula: C7H10O5

MW: 174.15

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	174.15
XLogP3	-1.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	174.05282342
Monoisotopic Mass	174.05282342
Topological Polar Surface Area	91.7 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	176
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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