3-(2-hydroxy-4-methoxybutan-2-yl)oxolane-3-carbonitrile

C10H17NO3 — CID 79131241

IUPAC3-(2-hydroxy-4-methoxybutan-2-yl)oxolane-3-carbonitrile
SMILESCOCCC(C)(O)C1(C#N)CCOC1
InChIInChI=1S/C10H17NO3/c1-9(12,3-5-13-2)10(7-11)4-6-14-8-10/h12H,3-6,8H2,1-2H3
InChIKeySGEMNGQFTLRQJL-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.70
Rot. Bonds4

About 3-(2-hydroxy-4-methoxybutan-2-yl)oxolane-3-carbonitrile

3-(2-hydroxy-4-methoxybutan-2-yl)oxolane-3-carbonitrile (PubChem CID 79131241) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 3-(2-hydroxy-4-methoxybutan-2-yl)oxolane-3-carbonitrile.

Molecular Properties

Compound Name3-(2-hydroxy-4-methoxybutan-2-yl)oxolane-3-carbonitrile
PubChem CID79131241
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name3-(2-hydroxy-4-methoxybutan-2-yl)oxolane-3-carbonitrile
SMILESCOCCC(C)(O)C1(C#N)CCOC1
InChIInChI=1S/C10H17NO3/c1-9(12,3-5-13-2)10(7-11)4-6-14-8-10/h12H,3-6,8H2,1-2H3
InChIKeySGEMNGQFTLRQJL-UHFFFAOYSA-N
XLogP0.70
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-4-methoxybutan-2-yl)oxolane-3-carbonitrile?
The IUPAC name of 3-(2-hydroxy-4-methoxybutan-2-yl)oxolane-3-carbonitrile (CID 79131241) is 3-(2-hydroxy-4-methoxybutan-2-yl)oxolane-3-carbonitrile.
What is the SMILES notation for 3-(2-hydroxy-4-methoxybutan-2-yl)oxolane-3-carbonitrile?
The canonical SMILES for 3-(2-hydroxy-4-methoxybutan-2-yl)oxolane-3-carbonitrile is COCCC(C)(O)C1(C#N)CCOC1.
What is the InChIKey of 3-(2-hydroxy-4-methoxybutan-2-yl)oxolane-3-carbonitrile?
The InChIKey is SGEMNGQFTLRQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-9(12,3-5-13-2)10(7-11)4-6-14-8-10/h12H,3-6,8H2,1-2H3.
What are the key properties of 3-(2-hydroxy-4-methoxybutan-2-yl)oxolane-3-carbonitrile?
3-(2-hydroxy-4-methoxybutan-2-yl)oxolane-3-carbonitrile has a molecular weight of 199.25 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-4-methoxybutan-2-yl)oxolane-3-carbonitrile is sourced from PubChem (CID 79131241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).