diethyl 2,2,3-trimethylpentanedioate

C12H22O4 — CID 13244610

IUPACdiethyl 2,2,3-trimethylpentanedioate
SMILESCCOC(=O)CC(C)C(C)(C)C(=O)OCC
InChIInChI=1S/C12H22O4/c1-6-15-10(13)8-9(3)12(4,5)11(14)16-7-2/h9H,6-8H2,1-5H3
InChIKeyNAKKGJBGZHZQGD-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.16
Rot. Bonds6

About diethyl 2,2,3-trimethylpentanedioate

diethyl 2,2,3-trimethylpentanedioate (PubChem CID 13244610) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is diethyl 2,2,3-trimethylpentanedioate.

Molecular Properties

Compound Namediethyl 2,2,3-trimethylpentanedioate
PubChem CID13244610
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Namediethyl 2,2,3-trimethylpentanedioate
SMILESCCOC(=O)CC(C)C(C)(C)C(=O)OCC
InChIInChI=1S/C12H22O4/c1-6-15-10(13)8-9(3)12(4,5)11(14)16-7-2/h9H,6-8H2,1-5H3
InChIKeyNAKKGJBGZHZQGD-UHFFFAOYSA-N
XLogP2.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-3-hydroxy-2,2,4-trimethylpentanoate
CID 3246222
4-ethoxy-2,3,3-trimethyl-4-oxobutanoic acid
CID 22889431
ethyl 3-tert-butyl-4,4-dimethylpentanoate
CID 22372628
ethyl 3,3,6-trimethyl-4-oxoheptanoate
CID 58823823
diethyl (2R)-2-hydroxy-2-methylbutanedioate
CID 12732542
2-(4-ethoxy-4-oxobutan-2-yl)-2-hydroxybutanedioic acid
CID 175499703
diethyl 3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-2,2,5,5-tetramethylhexanedioate
CID 141254947
ethyl (3R)-3-methylpentanoate
CID 7567160
ethyl 3,3-dimethylbutanoate;methane
CID 167622566
ethyl 6-amino-3,4-dimethyl-6-oxohexanoate
CID 59188853
diethyl 2-methyl-2-(1,1,1-trifluoropropan-2-yl)butanedioate
CID 18450361
ethyl 5-hydroxy-3-methoxy-2,2,4-trimethylpentanoate
CID 175336768

Frequently Asked Questions

What is the IUPAC name of diethyl 2,2,3-trimethylpentanedioate?
The IUPAC name of diethyl 2,2,3-trimethylpentanedioate (CID 13244610) is diethyl 2,2,3-trimethylpentanedioate.
What is the SMILES notation for diethyl 2,2,3-trimethylpentanedioate?
The canonical SMILES for diethyl 2,2,3-trimethylpentanedioate is CCOC(=O)CC(C)C(C)(C)C(=O)OCC.
What is the InChIKey of diethyl 2,2,3-trimethylpentanedioate?
The InChIKey is NAKKGJBGZHZQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-6-15-10(13)8-9(3)12(4,5)11(14)16-7-2/h9H,6-8H2,1-5H3.
What are the key properties of diethyl 2,2,3-trimethylpentanedioate?
diethyl 2,2,3-trimethylpentanedioate has a molecular weight of 230.30 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,2,3-trimethylpentanedioate is sourced from PubChem (CID 13244610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).