Chemical Components in the PDB

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9J6 : Summary

Code

9J6

One-letter code

X

Molecule name

6-ethoxy-6-oxohexanoic acid

Synonyms

Adipic acid monoethyl ester

Systematic names

ProgramVersionName
ACDLabs 12.01 6-ethoxy-6-oxohexanoic acid
OpenEye OEToolkits 2.0.6 6-ethoxy-6-oxidanylidene-hexanoic acid

Formula

C8 H14 O4

Formal charge

0

Molecular weight

174.194 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCCCC(=O)OCC
SMILES CACTVS 3.385 CCOC(=O)CCCCC(O)=O
SMILES OpenEye OEToolkits 2.0.6 CCOC(=O)CCCCC(=O)O
Canonical SMILES CACTVS 3.385 CCOC(=O)CCCCC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CCOC(=O)CCCCC(=O)O

IUPAC InChI

InChI=1S/C8H14O4/c1-2-12-8(11)6-4-3-5-7(9)10/h2-6H2,1H3,(H,9,10)

IUPAC InChI key

UZNLHJCCGYKCIL-UHFFFAOYSA-N
9J6

wwPDB Information

Atom count

26 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-05-02

Last modified at

2018-09-07

Status

Released

Obsoleted

Not Assigned