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CID 12522244

PubChem CID
12522244
Structure
CID 12522244_small.png
Molecular Formula
Status
Non-live
Molecular Weight
278.30 g/mol
Dates
  • Create:
    2007-02-08

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 12522244.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-benzoyl-4-methylheptanedioic acid

2.1.2 InChI

InChI=1S/C15H18O5/c1-15(9-7-12(16)17,10-8-13(18)19)14(20)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,16,17)(H,18,19)

2.1.3 InChIKey

VDIJGRUSCXNBCZ-UHFFFAOYSA-N

2.1.4 SMILES

CC(CCC(=O)O)(CCC(=O)O)C(=O)C1=CC=CC=C1

2.2 Molecular Formula

C15H18O5

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
278.30 g/mol
Property Name
XLogP3-AA
Property Value
1.6
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
278.11542367 g/mol
Property Name
Monoisotopic Mass
Property Value
278.11542367 g/mol
Property Name
Topological Polar Surface Area
Property Value
91.7 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
350
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS