4-(2-hydroxy-1,1-dimethoxypropan-2-yl)oxane-4-carbonitrile

C11H19NO4 — CID 79128616

IUPAC4-(2-hydroxy-1,1-dimethoxypropan-2-yl)oxane-4-carbonitrile
SMILESCOC(OC)C(C)(O)C1(C#N)CCOCC1
InChIInChI=1S/C11H19NO4/c1-10(13,9(14-2)15-3)11(8-12)4-6-16-7-5-11/h9,13H,4-7H2,1-3H3
InChIKeyLRKGRRJXRKIAQK-UHFFFAOYSA-N
MW229.28 g/mol
LogP0.68
Rot. Bonds4

About 4-(2-hydroxy-1,1-dimethoxypropan-2-yl)oxane-4-carbonitrile

4-(2-hydroxy-1,1-dimethoxypropan-2-yl)oxane-4-carbonitrile (PubChem CID 79128616) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 4-(2-hydroxy-1,1-dimethoxypropan-2-yl)oxane-4-carbonitrile.

Molecular Properties

Compound Name4-(2-hydroxy-1,1-dimethoxypropan-2-yl)oxane-4-carbonitrile
PubChem CID79128616
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name4-(2-hydroxy-1,1-dimethoxypropan-2-yl)oxane-4-carbonitrile
SMILESCOC(OC)C(C)(O)C1(C#N)CCOCC1
InChIInChI=1S/C11H19NO4/c1-10(13,9(14-2)15-3)11(8-12)4-6-16-7-5-11/h9,13H,4-7H2,1-3H3
InChIKeyLRKGRRJXRKIAQK-UHFFFAOYSA-N
XLogP0.68
TPSA71.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-1,1-dimethoxypropan-2-yl)oxane-4-carbonitrile?
The IUPAC name of 4-(2-hydroxy-1,1-dimethoxypropan-2-yl)oxane-4-carbonitrile (CID 79128616) is 4-(2-hydroxy-1,1-dimethoxypropan-2-yl)oxane-4-carbonitrile.
What is the SMILES notation for 4-(2-hydroxy-1,1-dimethoxypropan-2-yl)oxane-4-carbonitrile?
The canonical SMILES for 4-(2-hydroxy-1,1-dimethoxypropan-2-yl)oxane-4-carbonitrile is COC(OC)C(C)(O)C1(C#N)CCOCC1.
What is the InChIKey of 4-(2-hydroxy-1,1-dimethoxypropan-2-yl)oxane-4-carbonitrile?
The InChIKey is LRKGRRJXRKIAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-10(13,9(14-2)15-3)11(8-12)4-6-16-7-5-11/h9,13H,4-7H2,1-3H3.
What are the key properties of 4-(2-hydroxy-1,1-dimethoxypropan-2-yl)oxane-4-carbonitrile?
4-(2-hydroxy-1,1-dimethoxypropan-2-yl)oxane-4-carbonitrile has a molecular weight of 229.28 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-1,1-dimethoxypropan-2-yl)oxane-4-carbonitrile is sourced from PubChem (CID 79128616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).