Diethyl heptane-1,7-dioate

CAT: 0127-OR10040-01Size: 5 gDry Ice: NoHazardous: No

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CAT#:0127-OR10040-01Size:5 g

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CAS Number

2050-20-6

Synonyms

Pentane-1,5-dicarboxylic acid diethyl ester, Diethyl pimelate

MDL Number

MFCD00009216

Purity

99%

Smiles

CCOC(=O)CCCCCC(=O)OCC

Chemical Information

Diethyl pimelate

CAS Number	2050-20-6
PubChem CID	16300
IUPAC Name	diethyl heptanedioate
Molecular Formula	C11H20O4
Molecular Weight	216.27
XLogP	1.9
Topological Polar Surface Area	52.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	10
Heavy Atom Count	15
Formal Charge	0
Complexity	169

SMILES

CCOC(=O)CCCCCC(=O)OCC

InChI

InChI=1S/C11H20O4/c1-3-14-10(12)8-6-5-7-9-11(13)15-4-2/h3-9H2,1-2H3

InChIKey

LKKOGZVQGQUVHF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2050-20-6

CID: 16300

Formula: C11H20O4

MW: 216.27

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	216.27
XLogP3	1.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	10
Exact Mass	216.13615911
Monoisotopic Mass	216.13615911
Topological Polar Surface Area	52.6 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	169
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
OR40025-01	Diethyl 4-oxoheptane-1,7-dioate
OR40026-01	Diethyl 3-oxoheptane-1,7-dioate
PC6217-01	Diethyl 4,4-difluoroheptane-1,7-dioate
OR59420-01	Diethyl but-2-yne-1,4-dioate
OR1003825-01	Di-tert Butyl 4-Acetyl-4- (ethoxycarbonyl) heptane-1,7-dioate
OR22521-01	Diethyl 2,5-dibromohexane-1,6-dioate
OR10104	Heptane-1,7-diamine
OR53104	Heptane-1,7-diol
OR7935-01	Heptane-1,7-dioic acid
OR1030373-01	7,7-Dichlorobicyclo[4.1.0]heptane

Catalog	Name
FFA72849	Diethyl 2- ((8-quinolylamino) methylene) propane-1,3-dioate
FD169688-01	Diethyl 2- (((2,5-dimethoxyphenyl) amino) methylene) propane-1,3-dioate
FD169851	Diethyl 2- ((2,4,5-thiadiazolylamino) methylene) propane-1,3-dioate
UDA62896	Diethyl 2- ((3H-2,3,5-triazolylamino) methylene) propane-1,3-dioate
DEA15585	Diethyl 2- (((2-methyl-4-quinolyl) amino) methylene) propane-1,3-dioate
GTR19226580-01	Diethyl 7-bromoheptylphosphonate
446870-01	Diethyl spiro[3.3]heptane-2,6-dicarboxylate
SBA21275	Diethyl 2-oxoheptane-1,7-dicarboxylate
YQB47449	Diethyl 2- (((4- (4-bromophenyl) -2,5-thiazolyl) amino) methylene) propane-1,3-dioate
SAA39477	Diethyl 2- ((benzo[3,4-d]1,3-dioxolan-5-ylamino) methylene) propane-1,3-dioate