2,2-Dibenzylmalonic acid

CAT: 0127-OR1050972-01Size: 100 mgDry Ice: NoHazardous: No

1 / 1

CAT#:0127-OR1050972-01Size:100 mg

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

4372-32-1

MDL Number

MFCD03684094

Purity

95%

Smiles

O=C(O)C(CC1=CC=CC=C1)(CC2=CC=CC=C2)C(O)=O

Chemical Information

Dibenzylmalonic acid

CAS Number	4372-32-1
PubChem CID	562790
IUPAC Name	2,2-dibenzylpropanedioic acid
Molecular Formula	C17H16O4
Molecular Weight	284.31
XLogP	3.3
Topological Polar Surface Area	74.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Heavy Atom Count	21
Formal Charge	0
Complexity	329

SMILES

C1=CC=C(C=C1)CC(CC2=CC=CC=C2)(C(=O)O)C(=O)O

InChI

InChI=1S/C17H16O4/c18-15(19)17(16(20)21,11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,18,19)(H,20,21)

InChIKey

YSZJTDBKDUARSQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 4372-32-1

CID: 562790

Formula: C17H16O4

MW: 284.31

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	284.31
XLogP3	3.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	284.10485899
Monoisotopic Mass	284.10485899
Topological Polar Surface Area	74.6 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	329
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
PC1007558-01	2- (2-Pyridyloxy) acetic acid;2,2,2-trifluoroacetic acid
PC49665-01	2,2,2-Trifluoroethanesulphonic acid
OR302273-01	2,2,2-Triphenylacetic acid
OR1072110-01	2,2-Dipropylpentanoic acid
PC106881	2,2-Difluorohexanoic acid
PC1055-01	2,2-Difluorobutanoic acid
OR1024889-01	2,2-Dichlorobenzilic Acid
OR1003778-01	2,2-Diethylbutanoic acid
OR90216-01	2,2-Dipropylmalonic acid
OR360167	2,2-Dimethylethenylboronic acid

Catalog	Name
MBS6056364-01	2,2-Diphenylpentanoic Acid (2,2-Diphenylvaleric Acid)
M2952-60	2-Mercaptophenylacetic Acid (2-Mercaptobenzeneacetic Acid)
TRC-N345640-5G	2-Naphthoic Acid (2-Naphthalenecarboxylic Acid)
AR-V01417-01	Vildagliptin carboxylic acid 2,2,2-trifluoroacetic acid
TRC-T895695-5G	2,2,2-Triphenylacetic Acid
RG-T180914-01	2,2,2-Trichloroacetic Acid
A0536-45	2-Acetylthioisobutyric Acid ((2-Acetylthio) -2-methylpropanoic Acid)
MBS6023740-01	2-Acetylthioisobutyric Acid ((2-Acetylthio)-2-methylpropanoic Acid)
C6529-1000	2,2-Dihydroxyacetic acid
FD41702-01	2,2-Dimethylglutaric acid