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

C12H17NO4 — CID 59815529

IUPAC(4-isocyano-4-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
SMILES[C-]#[N+]C1(C)C(=O)OCC1OC(=O)C(C)(C)CC
InChIInChI=1S/C12H17NO4/c1-6-11(2,3)9(14)17-8-7-16-10(15)12(8,4)13-5/h8H,6-7H2,1-4H3
InChIKeyBARJZYZNCPOXBP-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.57
Rot. Bonds3

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

(4-isocyano-4-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate (PubChem CID 59815529) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is (4-isocyano-4-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(4-isocyano-4-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
PubChem CID59815529
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name(4-isocyano-4-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
SMILES[C-]#[N+]C1(C)C(=O)OCC1OC(=O)C(C)(C)CC
InChIInChI=1S/C12H17NO4/c1-6-11(2,3)9(14)17-8-7-16-10(15)12(8,4)13-5/h8H,6-7H2,1-4H3
InChIKeyBARJZYZNCPOXBP-UHFFFAOYSA-N
XLogP1.57
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 ≤ 51.57
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

(1-methyl-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl) 2,2-dimethylbutanoate
CID 59440492
(4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;ethane
CID 144704866
(4-chloro-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 20627264
(2,2-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 90936683
(4-isocyano-3-methyl-5-oxooxolan-2-yl) 2,2-dimethylbutanoate
CID 59815491
(3,4,4-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 121368423
(3-methyl-2-oxooxan-4-yl) 2,2-dimethylbutanoate
CID 167550898
1,4-dioxan-2-yl 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 158325224
[1-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate
CID 20686217
(2,2,6,6-tetramethylpiperidin-1-ium-4-yl) 2,2-dimethylbutanoate
CID 154612041
[2-oxo-5,5-bis(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate
CID 58676266
(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)-2-oxooxane-4-carboxylate
CID 155764572

Frequently Asked Questions

What is the IUPAC name of (4-isocyano-4-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The IUPAC name of (4-isocyano-4-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate (CID 59815529) is (4-isocyano-4-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (4-isocyano-4-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (4-isocyano-4-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate is [C-]#[N+]C1(C)C(=O)OCC1OC(=O)C(C)(C)CC.
What is the InChIKey of (4-isocyano-4-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The InChIKey is BARJZYZNCPOXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-6-11(2,3)9(14)17-8-7-16-10(15)12(8,4)13-5/h8H,6-7H2,1-4H3.
What are the key properties of (4-isocyano-4-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate?
(4-isocyano-4-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate has a molecular weight of 239.27 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-isocyano-4-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 59815529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).