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

C12H17NO4 — CID 59815491

IUPAC(4-isocyano-3-methyl-5-oxooxolan-2-yl) 2,2-dimethylbutanoate
SMILES[C-]#[N+]C1C(=O)OC(OC(=O)C(C)(C)CC)C1C
InChIInChI=1S/C12H17NO4/c1-6-12(3,4)11(15)17-10-7(2)8(13-5)9(14)16-10/h7-8,10H,6H2,1-4H3
InChIKeyZCFBJYBDXPMWIY-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.77
Rot. Bonds3

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

(4-isocyano-3-methyl-5-oxooxolan-2-yl) 2,2-dimethylbutanoate (PubChem CID 59815491) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is (4-isocyano-3-methyl-5-oxooxolan-2-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(4-isocyano-3-methyl-5-oxooxolan-2-yl) 2,2-dimethylbutanoate
PubChem CID59815491
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name(4-isocyano-3-methyl-5-oxooxolan-2-yl) 2,2-dimethylbutanoate
SMILES[C-]#[N+]C1C(=O)OC(OC(=O)C(C)(C)CC)C1C
InChIInChI=1S/C12H17NO4/c1-6-12(3,4)11(15)17-10-7(2)8(13-5)9(14)16-10/h7-8,10H,6H2,1-4H3
InChIKeyZCFBJYBDXPMWIY-UHFFFAOYSA-N
XLogP1.77
TPSA56.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(5-isocyano-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate
CID 59815494
(4-isocyano-4-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 59815529
(3-methyl-2-oxooxan-4-yl) 2,2-dimethylbutanoate
CID 167550898
(4-methyl-3-oxo-2-oxabicyclo[4.2.1]nonan-9-yl) 2,2-dimethylbutanoate
CID 59653727
(5-cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate
CID 59815472
[(3S,3aR,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate
CID 118155454
[(3S,3aS,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate
CID 59709620
(4-chloro-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 20627264
(4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;ethane
CID 144704866
(3,4,5-trimethylcyclohexyl) 2,2-dimethylbutanoate
CID 167692238
(8-ethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-dimethylbutanoate
CID 91363596
[2-(5-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate
CID 67473202

Frequently Asked Questions

What is the IUPAC name of (4-isocyano-3-methyl-5-oxooxolan-2-yl) 2,2-dimethylbutanoate?
The IUPAC name of (4-isocyano-3-methyl-5-oxooxolan-2-yl) 2,2-dimethylbutanoate (CID 59815491) is (4-isocyano-3-methyl-5-oxooxolan-2-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (4-isocyano-3-methyl-5-oxooxolan-2-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (4-isocyano-3-methyl-5-oxooxolan-2-yl) 2,2-dimethylbutanoate is [C-]#[N+]C1C(=O)OC(OC(=O)C(C)(C)CC)C1C.
What is the InChIKey of (4-isocyano-3-methyl-5-oxooxolan-2-yl) 2,2-dimethylbutanoate?
The InChIKey is ZCFBJYBDXPMWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-6-12(3,4)11(15)17-10-7(2)8(13-5)9(14)16-10/h7-8,10H,6H2,1-4H3.
What are the key properties of (4-isocyano-3-methyl-5-oxooxolan-2-yl) 2,2-dimethylbutanoate?
(4-isocyano-3-methyl-5-oxooxolan-2-yl) 2,2-dimethylbutanoate has a molecular weight of 239.27 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-isocyano-3-methyl-5-oxooxolan-2-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 59815491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).