3-ethyl-4-hydroxy-4,5,5-trimethyl-2-oxooxolane-3-carbonitrile

C10H15NO3 — CID 12956308

IUPAC3-ethyl-4-hydroxy-4,5,5-trimethyl-2-oxooxolane-3-carbonitrile
SMILESCCC1(C#N)C(=O)OC(C)(C)C1(C)O
InChIInChI=1S/C10H15NO3/c1-5-10(6-11)7(12)14-8(2,3)9(10,4)13/h13H,5H2,1-4H3
InChIKeyYAXMQVMEYBPPDI-UHFFFAOYSA-N
MW197.23 g/mol
LogP0.99
Rot. Bonds1

About 3-ethyl-4-hydroxy-4,5,5-trimethyl-2-oxooxolane-3-carbonitrile

3-ethyl-4-hydroxy-4,5,5-trimethyl-2-oxooxolane-3-carbonitrile (PubChem CID 12956308) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 3-ethyl-4-hydroxy-4,5,5-trimethyl-2-oxooxolane-3-carbonitrile.

Molecular Properties

Compound Name3-ethyl-4-hydroxy-4,5,5-trimethyl-2-oxooxolane-3-carbonitrile
PubChem CID12956308
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name3-ethyl-4-hydroxy-4,5,5-trimethyl-2-oxooxolane-3-carbonitrile
SMILESCCC1(C#N)C(=O)OC(C)(C)C1(C)O
InChIInChI=1S/C10H15NO3/c1-5-10(6-11)7(12)14-8(2,3)9(10,4)13/h13H,5H2,1-4H3
InChIKeyYAXMQVMEYBPPDI-UHFFFAOYSA-N
XLogP0.99
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-hydroxy-4,5,5-trimethyl-2-oxooxolane-3-carbonitrile?
The IUPAC name of 3-ethyl-4-hydroxy-4,5,5-trimethyl-2-oxooxolane-3-carbonitrile (CID 12956308) is 3-ethyl-4-hydroxy-4,5,5-trimethyl-2-oxooxolane-3-carbonitrile.
What is the SMILES notation for 3-ethyl-4-hydroxy-4,5,5-trimethyl-2-oxooxolane-3-carbonitrile?
The canonical SMILES for 3-ethyl-4-hydroxy-4,5,5-trimethyl-2-oxooxolane-3-carbonitrile is CCC1(C#N)C(=O)OC(C)(C)C1(C)O.
What is the InChIKey of 3-ethyl-4-hydroxy-4,5,5-trimethyl-2-oxooxolane-3-carbonitrile?
The InChIKey is YAXMQVMEYBPPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-5-10(6-11)7(12)14-8(2,3)9(10,4)13/h13H,5H2,1-4H3.
What are the key properties of 3-ethyl-4-hydroxy-4,5,5-trimethyl-2-oxooxolane-3-carbonitrile?
3-ethyl-4-hydroxy-4,5,5-trimethyl-2-oxooxolane-3-carbonitrile has a molecular weight of 197.23 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-hydroxy-4,5,5-trimethyl-2-oxooxolane-3-carbonitrile is sourced from PubChem (CID 12956308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).