4-(2-hydroxy-1-methoxybutan-2-yl)oxane-4-carbonitrile

C11H19NO3 — CID 79132519

IUPAC4-(2-hydroxy-1-methoxybutan-2-yl)oxane-4-carbonitrile
SMILESCCC(O)(COC)C1(C#N)CCOCC1
InChIInChI=1S/C11H19NO3/c1-3-11(13,9-14-2)10(8-12)4-6-15-7-5-10/h13H,3-7,9H2,1-2H3
InChIKeyVZWIUVFTVWBYHL-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.09
Rot. Bonds4

About 4-(2-hydroxy-1-methoxybutan-2-yl)oxane-4-carbonitrile

4-(2-hydroxy-1-methoxybutan-2-yl)oxane-4-carbonitrile (PubChem CID 79132519) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 4-(2-hydroxy-1-methoxybutan-2-yl)oxane-4-carbonitrile.

Molecular Properties

Compound Name4-(2-hydroxy-1-methoxybutan-2-yl)oxane-4-carbonitrile
PubChem CID79132519
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name4-(2-hydroxy-1-methoxybutan-2-yl)oxane-4-carbonitrile
SMILESCCC(O)(COC)C1(C#N)CCOCC1
InChIInChI=1S/C11H19NO3/c1-3-11(13,9-14-2)10(8-12)4-6-15-7-5-10/h13H,3-7,9H2,1-2H3
InChIKeyVZWIUVFTVWBYHL-UHFFFAOYSA-N
XLogP1.09
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S,3R,6S)-3-hydroxy-2,4,6-trimethyloxan-3-yl]acetonitrile;methanol;propane
CID 156853375
2-[(2S,3S,4R)-3-hydroxy-4-methoxy-2,4,6-trimethyloxan-3-yl]acetonitrile
CID 166752494
4-(2-Hydroxy-1,1-dimethoxypropan-2-yl)oxane-4-carbonitrile
CID 79128616
4-(2-Hydroxy-1-methoxypropan-2-yl)oxane-4-carbonitrile
CID 79129056
4-(2-Hydroxybutan-2-yl)oxane-4-carbonitrile
CID 79129171
2-(4-Hydroxyoxan-4-yl)-2-methylbutanenitrile
CID 79129520
3-(2-Hydroxy-1-methoxypropan-2-yl)oxolane-3-carbonitrile
CID 79129931
4-(2-Hydroxy-4-methoxybutan-2-yl)oxane-4-carbonitrile
CID 79130345
4-(2-Hydroxy-3-methylbutan-2-yl)oxane-4-carbonitrile
CID 79130624
4-(3-Hydroxy-2-methylpentan-3-yl)oxane-4-carbonitrile
CID 79130651
3-(4-Hydroxyoxan-4-yl)oxolane-3-carbonitrile
CID 79130683
4-(3-Hydroxyoxolan-3-yl)oxane-4-carbonitrile
CID 79130852

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-1-methoxybutan-2-yl)oxane-4-carbonitrile?
The IUPAC name of 4-(2-hydroxy-1-methoxybutan-2-yl)oxane-4-carbonitrile (CID 79132519) is 4-(2-hydroxy-1-methoxybutan-2-yl)oxane-4-carbonitrile.
What is the SMILES notation for 4-(2-hydroxy-1-methoxybutan-2-yl)oxane-4-carbonitrile?
The canonical SMILES for 4-(2-hydroxy-1-methoxybutan-2-yl)oxane-4-carbonitrile is CCC(O)(COC)C1(C#N)CCOCC1.
What is the InChIKey of 4-(2-hydroxy-1-methoxybutan-2-yl)oxane-4-carbonitrile?
The InChIKey is VZWIUVFTVWBYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-3-11(13,9-14-2)10(8-12)4-6-15-7-5-10/h13H,3-7,9H2,1-2H3.
What are the key properties of 4-(2-hydroxy-1-methoxybutan-2-yl)oxane-4-carbonitrile?
4-(2-hydroxy-1-methoxybutan-2-yl)oxane-4-carbonitrile has a molecular weight of 213.28 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-1-methoxybutan-2-yl)oxane-4-carbonitrile is sourced from PubChem (CID 79132519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).