diethyl 2-(3-acetyloxy-2,3-dimethylbutyl)butanedioate

C16H28O6 — CID 15569790

IUPACdiethyl 2-(3-acetyloxy-2,3-dimethylbutyl)butanedioate
SMILESCCOC(=O)CC(CC(C)C(C)(C)OC(C)=O)C(=O)OCC
InChIInChI=1S/C16H28O6/c1-7-20-14(18)10-13(15(19)21-8-2)9-11(3)16(5,6)22-12(4)17/h11,13H,7-10H2,1-6H3
InChIKeyWALQSBIBIJXHMQ-UHFFFAOYSA-N
MW316.39 g/mol
LogP2.49
Rot. Bonds9

About diethyl 2-(3-acetyloxy-2,3-dimethylbutyl)butanedioate

diethyl 2-(3-acetyloxy-2,3-dimethylbutyl)butanedioate (PubChem CID 15569790) has the molecular formula C16H28O6 and a molecular weight of 316.39 g/mol. Its IUPAC name is diethyl 2-(3-acetyloxy-2,3-dimethylbutyl)butanedioate.

Molecular Properties

Compound Namediethyl 2-(3-acetyloxy-2,3-dimethylbutyl)butanedioate
PubChem CID15569790
Molecular FormulaC16H28O6
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Namediethyl 2-(3-acetyloxy-2,3-dimethylbutyl)butanedioate
SMILESCCOC(=O)CC(CC(C)C(C)(C)OC(C)=O)C(=O)OCC
InChIInChI=1S/C16H28O6/c1-7-20-14(18)10-13(15(19)21-8-2)9-11(3)16(5,6)22-12(4)17/h11,13H,7-10H2,1-6H3
InChIKeyWALQSBIBIJXHMQ-UHFFFAOYSA-N
XLogP2.49
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-acetyloxy-2,3-dimethylbutyl)butanedioate?
The IUPAC name of diethyl 2-(3-acetyloxy-2,3-dimethylbutyl)butanedioate (CID 15569790) is diethyl 2-(3-acetyloxy-2,3-dimethylbutyl)butanedioate.
What is the SMILES notation for diethyl 2-(3-acetyloxy-2,3-dimethylbutyl)butanedioate?
The canonical SMILES for diethyl 2-(3-acetyloxy-2,3-dimethylbutyl)butanedioate is CCOC(=O)CC(CC(C)C(C)(C)OC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-(3-acetyloxy-2,3-dimethylbutyl)butanedioate?
The InChIKey is WALQSBIBIJXHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O6/c1-7-20-14(18)10-13(15(19)21-8-2)9-11(3)16(5,6)22-12(4)17/h11,13H,7-10H2,1-6H3.
What are the key properties of diethyl 2-(3-acetyloxy-2,3-dimethylbutyl)butanedioate?
diethyl 2-(3-acetyloxy-2,3-dimethylbutyl)butanedioate has a molecular weight of 316.39 g/mol, XLogP of 2.49, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-acetyloxy-2,3-dimethylbutyl)butanedioate is sourced from PubChem (CID 15569790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).