diethyl 2-ethyl-3-methylpentanedioate

C12H22O4 — CID 13403909

IUPACdiethyl 2-ethyl-3-methylpentanedioate
SMILESCCOC(=O)CC(C)C(CC)C(=O)OCC
InChIInChI=1S/C12H22O4/c1-5-10(12(14)16-7-3)9(4)8-11(13)15-6-2/h9-10H,5-8H2,1-4H3
InChIKeyZMDJPAWRMGYSRB-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.16
Rot. Bonds7

About diethyl 2-ethyl-3-methylpentanedioate

diethyl 2-ethyl-3-methylpentanedioate (PubChem CID 13403909) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is diethyl 2-ethyl-3-methylpentanedioate.

Molecular Properties

Compound Namediethyl 2-ethyl-3-methylpentanedioate
PubChem CID13403909
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Namediethyl 2-ethyl-3-methylpentanedioate
SMILESCCOC(=O)CC(C)C(CC)C(=O)OCC
InChIInChI=1S/C12H22O4/c1-5-10(12(14)16-7-3)9(4)8-11(13)15-6-2/h9-10H,5-8H2,1-4H3
InChIKeyZMDJPAWRMGYSRB-UHFFFAOYSA-N
XLogP2.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
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

diethyl 2-ethyl-3-methylbutanedioate
CID 19419903
ethyl 3-amino-2-ethylbutanoate
CID 123616344
ethyl 2,3-dimethylpentanoate
CID 55255239
6-ethoxy-3,4-bis(ethoxycarbonyl)-6-oxohexanoic acid
CID 18705246
ethyl (3R)-3-methylpentanoate
CID 7567160
triethyl butane-1,1,2-tricarboxylate
CID 21331229
ethyl 6-amino-3,4-dimethyl-6-oxohexanoate
CID 59188853
diethyl 2-ethyl-3-propan-2-ylbutanedioate
CID 22639846
diethyl 3-hydroxy-2-methylpentanedioate
CID 22022909
diethyl 2-hydroxybutanedioate;oxalic acid
CID 162333758
2-ethoxycarbonyl-3-methylpentanoic acid
CID 53414267
(3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid
CID 150582435

Frequently Asked Questions

What is the IUPAC name of diethyl 2-ethyl-3-methylpentanedioate?
The IUPAC name of diethyl 2-ethyl-3-methylpentanedioate (CID 13403909) is diethyl 2-ethyl-3-methylpentanedioate.
What is the SMILES notation for diethyl 2-ethyl-3-methylpentanedioate?
The canonical SMILES for diethyl 2-ethyl-3-methylpentanedioate is CCOC(=O)CC(C)C(CC)C(=O)OCC.
What is the InChIKey of diethyl 2-ethyl-3-methylpentanedioate?
The InChIKey is ZMDJPAWRMGYSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-5-10(12(14)16-7-3)9(4)8-11(13)15-6-2/h9-10H,5-8H2,1-4H3.
What are the key properties of diethyl 2-ethyl-3-methylpentanedioate?
diethyl 2-ethyl-3-methylpentanedioate has a molecular weight of 230.30 g/mol, XLogP of 2.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-ethyl-3-methylpentanedioate is sourced from PubChem (CID 13403909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).