diethyl 2-(2-ethyl-3-methylbutyl)propanedioate

C14H26O4 — CID 174913779

IUPACdiethyl 2-(2-ethyl-3-methylbutyl)propanedioate
SMILESCCOC(=O)C(CC(CC)C(C)C)C(=O)OCC
InChIInChI=1S/C14H26O4/c1-6-11(10(4)5)9-12(13(15)17-7-2)14(16)18-8-3/h10-12H,6-9H2,1-5H3
InChIKeyCHQAATSWTYXSAB-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.80
Rot. Bonds8

About diethyl 2-(2-ethyl-3-methylbutyl)propanedioate

diethyl 2-(2-ethyl-3-methylbutyl)propanedioate (PubChem CID 174913779) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is diethyl 2-(2-ethyl-3-methylbutyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-ethyl-3-methylbutyl)propanedioate
PubChem CID174913779
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Namediethyl 2-(2-ethyl-3-methylbutyl)propanedioate
SMILESCCOC(=O)C(CC(CC)C(C)C)C(=O)OCC
InChIInChI=1S/C14H26O4/c1-6-11(10(4)5)9-12(13(15)17-7-2)14(16)18-8-3/h10-12H,6-9H2,1-5H3
InChIKeyCHQAATSWTYXSAB-UHFFFAOYSA-N
XLogP2.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343
diethyl 2-(3-methyl-2-propan-2-ylpentyl)propanedioate
CID 156716177
diethyl 2-(2-ethylpentyl)propanedioate
CID 174912897
ethyl (2R,4R)-2,4-dimethylhexanoate
CID 143853541
diethyl 2-ethyl-3-propan-2-ylbutanedioate
CID 22639846
diethyl 2-(iodomethyl)propanedioate
CID 71339629
1-O-ethyl 3-O-methyl (2S)-2-ethylpropanedioate
CID 34173637
diethyl 2-(2-hydroxy-3-propan-2-yloxypropyl)propanedioate
CID 112696152
ethyl 2-(2-methylpropyl)-3-oxopentanoate
CID 141086544
ethyl 2,3-dimethylpentanoate
CID 55255239
ethane;ethyl 2-methylbutanoate
CID 144747106
ethyl 3-ethyl-2-methylheptanoate
CID 144913747

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-ethyl-3-methylbutyl)propanedioate?
The IUPAC name of diethyl 2-(2-ethyl-3-methylbutyl)propanedioate (CID 174913779) is diethyl 2-(2-ethyl-3-methylbutyl)propanedioate.
What is the SMILES notation for diethyl 2-(2-ethyl-3-methylbutyl)propanedioate?
The canonical SMILES for diethyl 2-(2-ethyl-3-methylbutyl)propanedioate is CCOC(=O)C(CC(CC)C(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-ethyl-3-methylbutyl)propanedioate?
The InChIKey is CHQAATSWTYXSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-6-11(10(4)5)9-12(13(15)17-7-2)14(16)18-8-3/h10-12H,6-9H2,1-5H3.
What are the key properties of diethyl 2-(2-ethyl-3-methylbutyl)propanedioate?
diethyl 2-(2-ethyl-3-methylbutyl)propanedioate has a molecular weight of 258.36 g/mol, XLogP of 2.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-ethyl-3-methylbutyl)propanedioate is sourced from PubChem (CID 174913779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).