ethane;2-(2-phenylethyl)oxirane;propane

C21H44O — CID 90817072

IUPACethane;2-(2-phenylethyl)oxirane;propane
SMILESCC.CC.CC.CC.CCC.c1ccc(CCC2CO2)cc1
InChIInChI=1S/C10H12O.C3H8.4C2H6/c1-2-4-9(5-3-1)6-7-10-8-11-10;1-3-2;4*1-2/h1-5,10H,6-8H2;3H2,1-2H3;4*1-2H3
InChIKeyMWWOULGZJQHALL-UHFFFAOYSA-N
MW312.58 g/mol
LogP7.54
Rot. Bonds3

About ethane;2-(2-phenylethyl)oxirane;propane

ethane;2-(2-phenylethyl)oxirane;propane (PubChem CID 90817072) has the molecular formula C21H44O and a molecular weight of 312.58 g/mol. Its IUPAC name is ethane;2-(2-phenylethyl)oxirane;propane.

Molecular Properties

Compound Nameethane;2-(2-phenylethyl)oxirane;propane
PubChem CID90817072
Molecular FormulaC21H44O
Molecular Weight312.58 g/mol
Exact Mass312.34
IUPAC Nameethane;2-(2-phenylethyl)oxirane;propane
SMILESCC.CC.CC.CC.CCC.c1ccc(CCC2CO2)cc1
InChIInChI=1S/C10H12O.C3H8.4C2H6/c1-2-4-9(5-3-1)6-7-10-8-11-10;1-3-2;4*1-2/h1-5,10H,6-8H2;3H2,1-2H3;4*1-2H3
InChIKeyMWWOULGZJQHALL-UHFFFAOYSA-N
XLogP7.54
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.58
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethane;2-(2-phenylethyl)oxirane;propane 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 ethane;2-(2-phenylethyl)oxirane;propane?
The IUPAC name of ethane;2-(2-phenylethyl)oxirane;propane (CID 90817072) is ethane;2-(2-phenylethyl)oxirane;propane.
What is the SMILES notation for ethane;2-(2-phenylethyl)oxirane;propane?
The canonical SMILES for ethane;2-(2-phenylethyl)oxirane;propane is CC.CC.CC.CC.CCC.c1ccc(CCC2CO2)cc1.
What is the InChIKey of ethane;2-(2-phenylethyl)oxirane;propane?
The InChIKey is MWWOULGZJQHALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O.C3H8.4C2H6/c1-2-4-9(5-3-1)6-7-10-8-11-10;1-3-2;4*1-2/h1-5,10H,6-8H2;3H2,1-2H3;4*1-2H3.
What are the key properties of ethane;2-(2-phenylethyl)oxirane;propane?
ethane;2-(2-phenylethyl)oxirane;propane has a molecular weight of 312.58 g/mol, XLogP of 7.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(2-phenylethyl)oxirane;propane is sourced from PubChem (CID 90817072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).