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

C10H17NO3 — CID 79129056

IUPAC4-(2-hydroxy-1-methoxypropan-2-yl)oxane-4-carbonitrile
SMILESCOCC(C)(O)C1(C#N)CCOCC1
InChIInChI=1S/C10H17NO3/c1-9(12,8-13-2)10(7-11)3-5-14-6-4-10/h12H,3-6,8H2,1-2H3
InChIKeyKORSGRLMZSBPSA-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.70
Rot. Bonds3

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

4-(2-hydroxy-1-methoxypropan-2-yl)oxane-4-carbonitrile (PubChem CID 79129056) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 4-(2-hydroxy-1-methoxypropan-2-yl)oxane-4-carbonitrile.

Molecular Properties

Compound Name4-(2-hydroxy-1-methoxypropan-2-yl)oxane-4-carbonitrile
PubChem CID79129056
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name4-(2-hydroxy-1-methoxypropan-2-yl)oxane-4-carbonitrile
SMILESCOCC(C)(O)C1(C#N)CCOCC1
InChIInChI=1S/C10H17NO3/c1-9(12,8-13-2)10(7-11)3-5-14-6-4-10/h12H,3-6,8H2,1-2H3
InChIKeyKORSGRLMZSBPSA-UHFFFAOYSA-N
XLogP0.70
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(2-hydroxy-1-methoxypropan-2-yl)oxane-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-1-methoxypropan-2-yl)oxane-4-carbonitrile?
The IUPAC name of 4-(2-hydroxy-1-methoxypropan-2-yl)oxane-4-carbonitrile (CID 79129056) is 4-(2-hydroxy-1-methoxypropan-2-yl)oxane-4-carbonitrile.
What is the SMILES notation for 4-(2-hydroxy-1-methoxypropan-2-yl)oxane-4-carbonitrile?
The canonical SMILES for 4-(2-hydroxy-1-methoxypropan-2-yl)oxane-4-carbonitrile is COCC(C)(O)C1(C#N)CCOCC1.
What is the InChIKey of 4-(2-hydroxy-1-methoxypropan-2-yl)oxane-4-carbonitrile?
The InChIKey is KORSGRLMZSBPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-9(12,8-13-2)10(7-11)3-5-14-6-4-10/h12H,3-6,8H2,1-2H3.
What are the key properties of 4-(2-hydroxy-1-methoxypropan-2-yl)oxane-4-carbonitrile?
4-(2-hydroxy-1-methoxypropan-2-yl)oxane-4-carbonitrile has a molecular weight of 199.25 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-1-methoxypropan-2-yl)oxane-4-carbonitrile is sourced from PubChem (CID 79129056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).