5-hydroxy-4,4-dimethyl-5-phenyloxolan-2-one;nitromethane

C13H17NO5 — CID 158659767

IUPAC5-hydroxy-4,4-dimethyl-5-phenyloxolan-2-one;nitromethane
SMILESCC1(C)CC(=O)OC1(O)c1ccccc1.C[N+](=O)[O-]
InChIInChI=1S/C12H14O3.CH3NO2/c1-11(2)8-10(13)15-12(11,14)9-6-4-3-5-7-9;1-2(3)4/h3-7,14H,8H2,1-2H3;1H3
InChIKeyICPMFLLBFLWJQO-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.70
Rot. Bonds1

About 5-hydroxy-4,4-dimethyl-5-phenyloxolan-2-one;nitromethane

5-hydroxy-4,4-dimethyl-5-phenyloxolan-2-one;nitromethane (PubChem CID 158659767) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 5-hydroxy-4,4-dimethyl-5-phenyloxolan-2-one;nitromethane.

Molecular Properties

Compound Name5-hydroxy-4,4-dimethyl-5-phenyloxolan-2-one;nitromethane
PubChem CID158659767
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name5-hydroxy-4,4-dimethyl-5-phenyloxolan-2-one;nitromethane
SMILESCC1(C)CC(=O)OC1(O)c1ccccc1.C[N+](=O)[O-]
InChIInChI=1S/C12H14O3.CH3NO2/c1-11(2)8-10(13)15-12(11,14)9-6-4-3-5-7-9;1-2(3)4/h3-7,14H,8H2,1-2H3;1H3
InChIKeyICPMFLLBFLWJQO-UHFFFAOYSA-N
XLogP1.70
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-hydroxy-4,4-dimethyl-5-phenyloxolan-2-one;nitromethane 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 5-hydroxy-4,4-dimethyl-5-phenyloxolan-2-one;nitromethane?
The IUPAC name of 5-hydroxy-4,4-dimethyl-5-phenyloxolan-2-one;nitromethane (CID 158659767) is 5-hydroxy-4,4-dimethyl-5-phenyloxolan-2-one;nitromethane.
What is the SMILES notation for 5-hydroxy-4,4-dimethyl-5-phenyloxolan-2-one;nitromethane?
The canonical SMILES for 5-hydroxy-4,4-dimethyl-5-phenyloxolan-2-one;nitromethane is CC1(C)CC(=O)OC1(O)c1ccccc1.C[N+](=O)[O-].
What is the InChIKey of 5-hydroxy-4,4-dimethyl-5-phenyloxolan-2-one;nitromethane?
The InChIKey is ICPMFLLBFLWJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3.CH3NO2/c1-11(2)8-10(13)15-12(11,14)9-6-4-3-5-7-9;1-2(3)4/h3-7,14H,8H2,1-2H3;1H3.
What are the key properties of 5-hydroxy-4,4-dimethyl-5-phenyloxolan-2-one;nitromethane?
5-hydroxy-4,4-dimethyl-5-phenyloxolan-2-one;nitromethane has a molecular weight of 267.28 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4,4-dimethyl-5-phenyloxolan-2-one;nitromethane is sourced from PubChem (CID 158659767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).