3-(4-hydroxy-4-methyloxan-2-yl)-2-methylpropanenitrile

C10H17NO2 — CID 138729444

IUPAC3-(4-hydroxy-4-methyloxan-2-yl)-2-methylpropanenitrile
SMILESCC(C#N)CC1CC(C)(O)CCO1
InChIInChI=1S/C10H17NO2/c1-8(7-11)5-9-6-10(2,12)3-4-13-9/h8-9,12H,3-6H2,1-2H3
InChIKeyOVBYEYHCSPFGAN-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.47
Rot. Bonds2

About 3-(4-hydroxy-4-methyloxan-2-yl)-2-methylpropanenitrile

3-(4-hydroxy-4-methyloxan-2-yl)-2-methylpropanenitrile (PubChem CID 138729444) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 3-(4-hydroxy-4-methyloxan-2-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(4-hydroxy-4-methyloxan-2-yl)-2-methylpropanenitrile
PubChem CID138729444
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name3-(4-hydroxy-4-methyloxan-2-yl)-2-methylpropanenitrile
SMILESCC(C#N)CC1CC(C)(O)CCO1
InChIInChI=1S/C10H17NO2/c1-8(7-11)5-9-6-10(2,12)3-4-13-9/h8-9,12H,3-6H2,1-2H3
InChIKeyOVBYEYHCSPFGAN-UHFFFAOYSA-N
XLogP1.47
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-4-methyloxan-2-yl)-2-methylpropanenitrile?
The IUPAC name of 3-(4-hydroxy-4-methyloxan-2-yl)-2-methylpropanenitrile (CID 138729444) is 3-(4-hydroxy-4-methyloxan-2-yl)-2-methylpropanenitrile.
What is the SMILES notation for 3-(4-hydroxy-4-methyloxan-2-yl)-2-methylpropanenitrile?
The canonical SMILES for 3-(4-hydroxy-4-methyloxan-2-yl)-2-methylpropanenitrile is CC(C#N)CC1CC(C)(O)CCO1.
What is the InChIKey of 3-(4-hydroxy-4-methyloxan-2-yl)-2-methylpropanenitrile?
The InChIKey is OVBYEYHCSPFGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-8(7-11)5-9-6-10(2,12)3-4-13-9/h8-9,12H,3-6H2,1-2H3.
What are the key properties of 3-(4-hydroxy-4-methyloxan-2-yl)-2-methylpropanenitrile?
3-(4-hydroxy-4-methyloxan-2-yl)-2-methylpropanenitrile has a molecular weight of 183.25 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-4-methyloxan-2-yl)-2-methylpropanenitrile is sourced from PubChem (CID 138729444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).