diethyl 2-(3,3-dimethylbutan-2-yl)propanedioate

C13H24O4 — CID 14382170

IUPACdiethyl 2-(3,3-dimethylbutan-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)C(C)(C)C
InChIInChI=1S/C13H24O4/c1-7-16-11(14)10(12(15)17-8-2)9(3)13(4,5)6/h9-10H,7-8H2,1-6H3
InChIKeyJJQYQNVVRRCZPT-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.41
Rot. Bonds5

About diethyl 2-(3,3-dimethylbutan-2-yl)propanedioate

diethyl 2-(3,3-dimethylbutan-2-yl)propanedioate (PubChem CID 14382170) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is diethyl 2-(3,3-dimethylbutan-2-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3,3-dimethylbutan-2-yl)propanedioate
PubChem CID14382170
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Namediethyl 2-(3,3-dimethylbutan-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)C(C)(C)C
InChIInChI=1S/C13H24O4/c1-7-16-11(14)10(12(15)17-8-2)9(3)13(4,5)6/h9-10H,7-8H2,1-6H3
InChIKeyJJQYQNVVRRCZPT-UHFFFAOYSA-N
XLogP2.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.41
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

Diethyl diethylmalonate
CID 66165
Diethyl dibutylmalonate
CID 69000
Diethyl 1,1-cyclobutanedicarboxylate
CID 77410
Diethyl dipropylmalonate
CID 80168
Diethyl butylmethylmalonate
CID 41326
Propanedioic acid, ethyl(3-methylbutyl)-, diethyl ester
CID 66164
Diethyl isobutylmalonate
CID 25047
1,3-Diethyl 2-(1-oxopropyl)propanedioate
CID 30720
Propanedioic acid, butylethyl-, diethyl ester
CID 69001
Diethyl sec-butylethylmalonate
CID 78939
Diethyl (1-methylpropyl)malonate
CID 78940
Diethyl ethyl(1-methylbutyl)malonate
CID 95450

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3,3-dimethylbutan-2-yl)propanedioate?
The IUPAC name of diethyl 2-(3,3-dimethylbutan-2-yl)propanedioate (CID 14382170) is diethyl 2-(3,3-dimethylbutan-2-yl)propanedioate.
What is the SMILES notation for diethyl 2-(3,3-dimethylbutan-2-yl)propanedioate?
The canonical SMILES for diethyl 2-(3,3-dimethylbutan-2-yl)propanedioate is CCOC(=O)C(C(=O)OCC)C(C)C(C)(C)C.
What is the InChIKey of diethyl 2-(3,3-dimethylbutan-2-yl)propanedioate?
The InChIKey is JJQYQNVVRRCZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-7-16-11(14)10(12(15)17-8-2)9(3)13(4,5)6/h9-10H,7-8H2,1-6H3.
What are the key properties of diethyl 2-(3,3-dimethylbutan-2-yl)propanedioate?
diethyl 2-(3,3-dimethylbutan-2-yl)propanedioate has a molecular weight of 244.33 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3,3-dimethylbutan-2-yl)propanedioate is sourced from PubChem (CID 14382170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).