4-hydroxy-4,5,5-trimethyl-2-oxo-3-pentyloxolane-3-carbonitrile

C13H21NO3 — CID 12956310

IUPAC4-hydroxy-4,5,5-trimethyl-2-oxo-3-pentyloxolane-3-carbonitrile
SMILESCCCCCC1(C#N)C(=O)OC(C)(C)C1(C)O
InChIInChI=1S/C13H21NO3/c1-5-6-7-8-13(9-14)10(15)17-11(2,3)12(13,4)16/h16H,5-8H2,1-4H3
InChIKeyIOAHMMSOSCRAEQ-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.16
Rot. Bonds4

About 4-hydroxy-4,5,5-trimethyl-2-oxo-3-pentyloxolane-3-carbonitrile

4-hydroxy-4,5,5-trimethyl-2-oxo-3-pentyloxolane-3-carbonitrile (PubChem CID 12956310) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 4-hydroxy-4,5,5-trimethyl-2-oxo-3-pentyloxolane-3-carbonitrile.

Molecular Properties

Compound Name4-hydroxy-4,5,5-trimethyl-2-oxo-3-pentyloxolane-3-carbonitrile
PubChem CID12956310
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name4-hydroxy-4,5,5-trimethyl-2-oxo-3-pentyloxolane-3-carbonitrile
SMILESCCCCCC1(C#N)C(=O)OC(C)(C)C1(C)O
InChIInChI=1S/C13H21NO3/c1-5-6-7-8-13(9-14)10(15)17-11(2,3)12(13,4)16/h16H,5-8H2,1-4H3
InChIKeyIOAHMMSOSCRAEQ-UHFFFAOYSA-N
XLogP2.16
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4,5,5-trimethyl-2-oxo-3-pentyloxolane-3-carbonitrile?
The IUPAC name of 4-hydroxy-4,5,5-trimethyl-2-oxo-3-pentyloxolane-3-carbonitrile (CID 12956310) is 4-hydroxy-4,5,5-trimethyl-2-oxo-3-pentyloxolane-3-carbonitrile.
What is the SMILES notation for 4-hydroxy-4,5,5-trimethyl-2-oxo-3-pentyloxolane-3-carbonitrile?
The canonical SMILES for 4-hydroxy-4,5,5-trimethyl-2-oxo-3-pentyloxolane-3-carbonitrile is CCCCCC1(C#N)C(=O)OC(C)(C)C1(C)O.
What is the InChIKey of 4-hydroxy-4,5,5-trimethyl-2-oxo-3-pentyloxolane-3-carbonitrile?
The InChIKey is IOAHMMSOSCRAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-5-6-7-8-13(9-14)10(15)17-11(2,3)12(13,4)16/h16H,5-8H2,1-4H3.
What are the key properties of 4-hydroxy-4,5,5-trimethyl-2-oxo-3-pentyloxolane-3-carbonitrile?
4-hydroxy-4,5,5-trimethyl-2-oxo-3-pentyloxolane-3-carbonitrile has a molecular weight of 239.31 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4,5,5-trimethyl-2-oxo-3-pentyloxolane-3-carbonitrile is sourced from PubChem (CID 12956310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).