4-(3-hydroxy-2-methylpentan-3-yl)oxane-4-carbonitrile

C12H21NO2 — CID 79130651

IUPAC4-(3-hydroxy-2-methylpentan-3-yl)oxane-4-carbonitrile
SMILESCCC(O)(C(C)C)C1(C#N)CCOCC1
InChIInChI=1S/C12H21NO2/c1-4-12(14,10(2)3)11(9-13)5-7-15-8-6-11/h10,14H,4-8H2,1-3H3
InChIKeyOQHXFPJCXRJKOC-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.10
Rot. Bonds3

About 4-(3-hydroxy-2-methylpentan-3-yl)oxane-4-carbonitrile

4-(3-hydroxy-2-methylpentan-3-yl)oxane-4-carbonitrile (PubChem CID 79130651) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 4-(3-hydroxy-2-methylpentan-3-yl)oxane-4-carbonitrile.

Molecular Properties

Compound Name4-(3-hydroxy-2-methylpentan-3-yl)oxane-4-carbonitrile
PubChem CID79130651
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name4-(3-hydroxy-2-methylpentan-3-yl)oxane-4-carbonitrile
SMILESCCC(O)(C(C)C)C1(C#N)CCOCC1
InChIInChI=1S/C12H21NO2/c1-4-12(14,10(2)3)11(9-13)5-7-15-8-6-11/h10,14H,4-8H2,1-3H3
InChIKeyOQHXFPJCXRJKOC-UHFFFAOYSA-N
XLogP2.10
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-2-methylpentan-3-yl)oxane-4-carbonitrile?
The IUPAC name of 4-(3-hydroxy-2-methylpentan-3-yl)oxane-4-carbonitrile (CID 79130651) is 4-(3-hydroxy-2-methylpentan-3-yl)oxane-4-carbonitrile.
What is the SMILES notation for 4-(3-hydroxy-2-methylpentan-3-yl)oxane-4-carbonitrile?
The canonical SMILES for 4-(3-hydroxy-2-methylpentan-3-yl)oxane-4-carbonitrile is CCC(O)(C(C)C)C1(C#N)CCOCC1.
What is the InChIKey of 4-(3-hydroxy-2-methylpentan-3-yl)oxane-4-carbonitrile?
The InChIKey is OQHXFPJCXRJKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-4-12(14,10(2)3)11(9-13)5-7-15-8-6-11/h10,14H,4-8H2,1-3H3.
What are the key properties of 4-(3-hydroxy-2-methylpentan-3-yl)oxane-4-carbonitrile?
4-(3-hydroxy-2-methylpentan-3-yl)oxane-4-carbonitrile has a molecular weight of 211.30 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-2-methylpentan-3-yl)oxane-4-carbonitrile is sourced from PubChem (CID 79130651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).