2-(3,3-dimethyloxiran-2-yl)ethyl 3-phenylpropan(18O)oate

C15H20O3 — CID 11402456

IUPAC2-(3,3-dimethyloxiran-2-yl)ethyl 3-phenylpropan(18O)oate
SMILESCC1(C)OC1CCOC(=[18O])CCc1ccccc1
InChIInChI=1S/C15H20O3/c1-15(2)13(18-15)10-11-17-14(16)9-8-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3/i16+2
InChIKeyRJDOYPBFFZJLBY-VPMSBSONSA-N
MW250.32 g/mol
LogP2.73
Rot. Bonds6

About 2-(3,3-dimethyloxiran-2-yl)ethyl 3-phenylpropan(18O)oate

2-(3,3-dimethyloxiran-2-yl)ethyl 3-phenylpropan(18O)oate (PubChem CID 11402456) has the molecular formula C15H20O3 and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-(3,3-dimethyloxiran-2-yl)ethyl 3-phenylpropan(18O)oate.

Molecular Properties

Compound Name2-(3,3-dimethyloxiran-2-yl)ethyl 3-phenylpropan(18O)oate
PubChem CID11402456
Molecular FormulaC15H20O3
Molecular Weight250.32 g/mol
Exact Mass250.15
IUPAC Name2-(3,3-dimethyloxiran-2-yl)ethyl 3-phenylpropan(18O)oate
SMILESCC1(C)OC1CCOC(=[18O])CCc1ccccc1
InChIInChI=1S/C15H20O3/c1-15(2)13(18-15)10-11-17-14(16)9-8-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3/i16+2
InChIKeyRJDOYPBFFZJLBY-VPMSBSONSA-N
XLogP2.73
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-(3,3-dimethyloxiran-2-yl)ethyl 3-phenylpropan(18O)oate 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 2-(3,3-dimethyloxiran-2-yl)ethyl 3-phenylpropan(18O)oate?
The IUPAC name of 2-(3,3-dimethyloxiran-2-yl)ethyl 3-phenylpropan(18O)oate (CID 11402456) is 2-(3,3-dimethyloxiran-2-yl)ethyl 3-phenylpropan(18O)oate.
What is the SMILES notation for 2-(3,3-dimethyloxiran-2-yl)ethyl 3-phenylpropan(18O)oate?
The canonical SMILES for 2-(3,3-dimethyloxiran-2-yl)ethyl 3-phenylpropan(18O)oate is CC1(C)OC1CCOC(=[18O])CCc1ccccc1.
What is the InChIKey of 2-(3,3-dimethyloxiran-2-yl)ethyl 3-phenylpropan(18O)oate?
The InChIKey is RJDOYPBFFZJLBY-VPMSBSONSA-N. The full InChI is InChI=1S/C15H20O3/c1-15(2)13(18-15)10-11-17-14(16)9-8-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3/i16+2.
What are the key properties of 2-(3,3-dimethyloxiran-2-yl)ethyl 3-phenylpropan(18O)oate?
2-(3,3-dimethyloxiran-2-yl)ethyl 3-phenylpropan(18O)oate has a molecular weight of 250.32 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyloxiran-2-yl)ethyl 3-phenylpropan(18O)oate is sourced from PubChem (CID 11402456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).