diethyl 2-methylhexanedioate

C11H20O4 — CID 568427

IUPACdiethyl 2-methylhexanedioate
SMILESCCOC(=O)CCCC(C)C(=O)OCC
InChIInChI=1S/C11H20O4/c1-4-14-10(12)8-6-7-9(3)11(13)15-5-2/h9H,4-8H2,1-3H3
InChIKeyQLCLLIFUBQYPTD-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.92
Rot. Bonds7

About diethyl 2-methylhexanedioate

diethyl 2-methylhexanedioate (PubChem CID 568427) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is diethyl 2-methylhexanedioate.

Molecular Properties

Compound Namediethyl 2-methylhexanedioate
PubChem CID568427
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Namediethyl 2-methylhexanedioate
SMILESCCOC(=O)CCCC(C)C(=O)OCC
InChIInChI=1S/C11H20O4/c1-4-14-10(12)8-6-7-9(3)11(13)15-5-2/h9H,4-8H2,1-3H3
InChIKeyQLCLLIFUBQYPTD-UHFFFAOYSA-N
XLogP1.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl 2-methylicosanedioate
CID 87117877
diethyl 2-methyltridecanedioate
CID 87116359
diethyl (2S)-2-methylpentanedioate
CID 89120789
ethyl 2-methylhexanoate
CID 12714009
ethyl (5R)-5-hydroxynonanoate
CID 118890324
diethyl 3-methylheptanedioate
CID 121008602
ethyl 5-hydroxyhexadecanoate
CID 171612820
ethyl heptanoate;ethyl 2-methylbutanoate
CID 155167071
dipropyl 2-methylnonadecanedioate
CID 87117372
dipropyl 2-methylpentadecanedioate
CID 87116144
dipropyl 2-methyloctadecanedioate
CID 87117786
diethyl hexanedioate
CID 160747628

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methylhexanedioate?
The IUPAC name of diethyl 2-methylhexanedioate (CID 568427) is diethyl 2-methylhexanedioate.
What is the SMILES notation for diethyl 2-methylhexanedioate?
The canonical SMILES for diethyl 2-methylhexanedioate is CCOC(=O)CCCC(C)C(=O)OCC.
What is the InChIKey of diethyl 2-methylhexanedioate?
The InChIKey is QLCLLIFUBQYPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-4-14-10(12)8-6-7-9(3)11(13)15-5-2/h9H,4-8H2,1-3H3.
What are the key properties of diethyl 2-methylhexanedioate?
diethyl 2-methylhexanedioate has a molecular weight of 216.28 g/mol, XLogP of 1.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methylhexanedioate is sourced from PubChem (CID 568427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).