(4-cyano-3,4-diethyl-5-oxooxolan-2-yl)methyl 2,2-dimethylbutanoate

C16H25NO4 — CID 90329069

IUPAC(4-cyano-3,4-diethyl-5-oxooxolan-2-yl)methyl 2,2-dimethylbutanoate
SMILESCCC1C(COC(=O)C(C)(C)CC)OC(=O)C1(C#N)CC
InChIInChI=1S/C16H25NO4/c1-6-11-12(9-20-13(18)15(4,5)7-2)21-14(19)16(11,8-3)10-17/h11-12H,6-9H2,1-5H3
InChIKeyIWZGYSUDCFXUQM-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.84
Rot. Bonds6

About (4-cyano-3,4-diethyl-5-oxooxolan-2-yl)methyl 2,2-dimethylbutanoate

(4-cyano-3,4-diethyl-5-oxooxolan-2-yl)methyl 2,2-dimethylbutanoate (PubChem CID 90329069) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is (4-cyano-3,4-diethyl-5-oxooxolan-2-yl)methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(4-cyano-3,4-diethyl-5-oxooxolan-2-yl)methyl 2,2-dimethylbutanoate
PubChem CID90329069
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name(4-cyano-3,4-diethyl-5-oxooxolan-2-yl)methyl 2,2-dimethylbutanoate
SMILESCCC1C(COC(=O)C(C)(C)CC)OC(=O)C1(C#N)CC
InChIInChI=1S/C16H25NO4/c1-6-11-12(9-20-13(18)15(4,5)7-2)21-14(19)16(11,8-3)10-17/h11-12H,6-9H2,1-5H3
InChIKeyIWZGYSUDCFXUQM-UHFFFAOYSA-N
XLogP2.84
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-cyano-3,4-diethyl-5-oxooxolan-2-yl)methyl 2,2-dimethylbutanoate?
The IUPAC name of (4-cyano-3,4-diethyl-5-oxooxolan-2-yl)methyl 2,2-dimethylbutanoate (CID 90329069) is (4-cyano-3,4-diethyl-5-oxooxolan-2-yl)methyl 2,2-dimethylbutanoate.
What is the SMILES notation for (4-cyano-3,4-diethyl-5-oxooxolan-2-yl)methyl 2,2-dimethylbutanoate?
The canonical SMILES for (4-cyano-3,4-diethyl-5-oxooxolan-2-yl)methyl 2,2-dimethylbutanoate is CCC1C(COC(=O)C(C)(C)CC)OC(=O)C1(C#N)CC.
What is the InChIKey of (4-cyano-3,4-diethyl-5-oxooxolan-2-yl)methyl 2,2-dimethylbutanoate?
The InChIKey is IWZGYSUDCFXUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-6-11-12(9-20-13(18)15(4,5)7-2)21-14(19)16(11,8-3)10-17/h11-12H,6-9H2,1-5H3.
What are the key properties of (4-cyano-3,4-diethyl-5-oxooxolan-2-yl)methyl 2,2-dimethylbutanoate?
(4-cyano-3,4-diethyl-5-oxooxolan-2-yl)methyl 2,2-dimethylbutanoate has a molecular weight of 295.38 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3,4-diethyl-5-oxooxolan-2-yl)methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 90329069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).