diethyl 2,3-bis(2-methylpropoxy)butanedioate

C16H30O6 — CID 139989441

IUPACdiethyl 2,3-bis(2-methylpropoxy)butanedioate
SMILESCCOC(=O)C(OCC(C)C)C(OCC(C)C)C(=O)OCC
InChIInChI=1S/C16H30O6/c1-7-19-15(17)13(21-9-11(3)4)14(16(18)20-8-2)22-10-12(5)6/h11-14H,7-10H2,1-6H3
InChIKeyHCQHMKZKYYCNLJ-UHFFFAOYSA-N
MW318.41 g/mol
LogP2.19
Rot. Bonds11

About diethyl 2,3-bis(2-methylpropoxy)butanedioate

diethyl 2,3-bis(2-methylpropoxy)butanedioate (PubChem CID 139989441) has the molecular formula C16H30O6 and a molecular weight of 318.41 g/mol. Its IUPAC name is diethyl 2,3-bis(2-methylpropoxy)butanedioate.

Molecular Properties

Compound Namediethyl 2,3-bis(2-methylpropoxy)butanedioate
PubChem CID139989441
Molecular FormulaC16H30O6
Molecular Weight318.41 g/mol
Exact Mass318.20
IUPAC Namediethyl 2,3-bis(2-methylpropoxy)butanedioate
SMILESCCOC(=O)C(OCC(C)C)C(OCC(C)C)C(=O)OCC
InChIInChI=1S/C16H30O6/c1-7-19-15(17)13(21-9-11(3)4)14(16(18)20-8-2)22-10-12(5)6/h11-14H,7-10H2,1-6H3
InChIKeyHCQHMKZKYYCNLJ-UHFFFAOYSA-N
XLogP2.19
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,3-bis(2-methylpropoxy)butanedioate?
The IUPAC name of diethyl 2,3-bis(2-methylpropoxy)butanedioate (CID 139989441) is diethyl 2,3-bis(2-methylpropoxy)butanedioate.
What is the SMILES notation for diethyl 2,3-bis(2-methylpropoxy)butanedioate?
The canonical SMILES for diethyl 2,3-bis(2-methylpropoxy)butanedioate is CCOC(=O)C(OCC(C)C)C(OCC(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2,3-bis(2-methylpropoxy)butanedioate?
The InChIKey is HCQHMKZKYYCNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O6/c1-7-19-15(17)13(21-9-11(3)4)14(16(18)20-8-2)22-10-12(5)6/h11-14H,7-10H2,1-6H3.
What are the key properties of diethyl 2,3-bis(2-methylpropoxy)butanedioate?
diethyl 2,3-bis(2-methylpropoxy)butanedioate has a molecular weight of 318.41 g/mol, XLogP of 2.19, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,3-bis(2-methylpropoxy)butanedioate is sourced from PubChem (CID 139989441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).