[(2R,4R)-4-cyano-3,4-diethyloxolan-2-yl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate

C22H39NO3 — CID 70877014

IUPAC[(2R,4R)-4-cyano-3,4-diethyloxolan-2-yl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCCC1[C@H](COC(=O)C(C)(CC(C)(C)C)C(C)(C)C)OC[C@]1(C#N)CC
InChIInChI=1S/C22H39NO3/c1-10-16-17(26-15-22(16,11-2)14-23)12-25-18(24)21(9,20(6,7)8)13-19(3,4)5/h16-17H,10-13,15H2,1-9H3/t16?,17-,21?,22+/m0/s1
InChIKeyAXUSXQFZLAHPBI-KKJIAGKASA-N
MW365.56 g/mol
LogP5.36
Rot. Bonds6

About [(2R,4R)-4-cyano-3,4-diethyloxolan-2-yl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate

[(2R,4R)-4-cyano-3,4-diethyloxolan-2-yl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 70877014) has the molecular formula C22H39NO3 and a molecular weight of 365.56 g/mol. Its IUPAC name is [(2R,4R)-4-cyano-3,4-diethyloxolan-2-yl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name[(2R,4R)-4-cyano-3,4-diethyloxolan-2-yl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID70877014
Molecular FormulaC22H39NO3
Molecular Weight365.56 g/mol
Exact Mass365.29
IUPAC Name[(2R,4R)-4-cyano-3,4-diethyloxolan-2-yl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCCC1[C@H](COC(=O)C(C)(CC(C)(C)C)C(C)(C)C)OC[C@]1(C#N)CC
InChIInChI=1S/C22H39NO3/c1-10-16-17(26-15-22(16,11-2)14-23)12-25-18(24)21(9,20(6,7)8)13-19(3,4)5/h16-17H,10-13,15H2,1-9H3/t16?,17-,21?,22+/m0/s1
InChIKeyAXUSXQFZLAHPBI-KKJIAGKASA-N
XLogP5.36
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.56
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-4-cyano-3,4-diethyloxolan-2-yl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of [(2R,4R)-4-cyano-3,4-diethyloxolan-2-yl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate (CID 70877014) is [(2R,4R)-4-cyano-3,4-diethyloxolan-2-yl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for [(2R,4R)-4-cyano-3,4-diethyloxolan-2-yl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for [(2R,4R)-4-cyano-3,4-diethyloxolan-2-yl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate is CCC1[C@H](COC(=O)C(C)(CC(C)(C)C)C(C)(C)C)OC[C@]1(C#N)CC.
What is the InChIKey of [(2R,4R)-4-cyano-3,4-diethyloxolan-2-yl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is AXUSXQFZLAHPBI-KKJIAGKASA-N. The full InChI is InChI=1S/C22H39NO3/c1-10-16-17(26-15-22(16,11-2)14-23)12-25-18(24)21(9,20(6,7)8)13-19(3,4)5/h16-17H,10-13,15H2,1-9H3/t16?,17-,21?,22+/m0/s1.
What are the key properties of [(2R,4R)-4-cyano-3,4-diethyloxolan-2-yl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate?
[(2R,4R)-4-cyano-3,4-diethyloxolan-2-yl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 365.56 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-4-cyano-3,4-diethyloxolan-2-yl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 70877014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).