cumene;ethane;bis(2-(methoxymethyl)oxirane);tris(2-(phenoxymethyl)oxirane)

C55H76O10 — CID 158628224

IUPACcumene;ethane;bis(2-(methoxymethyl)oxirane);tris(2-(phenoxymethyl)oxirane)
SMILESCC.CC(C)c1ccccc1.CC(C)c1ccccc1.COCC1CO1.COCC1CO1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1
InChIInChI=1S/3C9H10O2.2C9H12.2C4H8O2.C2H6/c3*1-2-4-8(5-3-1)10-6-9-7-11-9;2*1-8(2)9-6-4-3-5-7-9;2*1-5-2-4-3-6-4;1-2/h3*1-5,9H,6-7H2;2*3-8H,1-2H3;2*4H,2-3H2,1H3;1-2H3
InChIKeyHYWBZANBCTXEPF-UHFFFAOYSA-N
MW897.20 g/mol
LogP11.10
Rot. Bonds15

About cumene;ethane;bis(2-(methoxymethyl)oxirane);tris(2-(phenoxymethyl)oxirane)

cumene;ethane;bis(2-(methoxymethyl)oxirane);tris(2-(phenoxymethyl)oxirane) (PubChem CID 158628224) has the molecular formula C55H76O10 and a molecular weight of 897.20 g/mol. Its IUPAC name is cumene;ethane;bis(2-(methoxymethyl)oxirane);tris(2-(phenoxymethyl)oxirane).

Molecular Properties

Compound Namecumene;ethane;bis(2-(methoxymethyl)oxirane);tris(2-(phenoxymethyl)oxirane)
PubChem CID158628224
Molecular FormulaC55H76O10
Molecular Weight897.20 g/mol
Exact Mass896.54
IUPAC Namecumene;ethane;bis(2-(methoxymethyl)oxirane);tris(2-(phenoxymethyl)oxirane)
SMILESCC.CC(C)c1ccccc1.CC(C)c1ccccc1.COCC1CO1.COCC1CO1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1
InChIInChI=1S/3C9H10O2.2C9H12.2C4H8O2.C2H6/c3*1-2-4-8(5-3-1)10-6-9-7-11-9;2*1-8(2)9-6-4-3-5-7-9;2*1-5-2-4-3-6-4;1-2/h3*1-5,9H,6-7H2;2*3-8H,1-2H3;2*4H,2-3H2,1H3;1-2H3
InChIKeyHYWBZANBCTXEPF-UHFFFAOYSA-N
XLogP11.10
TPSA108.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.20
LogP ≤ 511.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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CID 142029605

Frequently Asked Questions

What is the IUPAC name of cumene;ethane;bis(2-(methoxymethyl)oxirane);tris(2-(phenoxymethyl)oxirane)?
The IUPAC name of cumene;ethane;bis(2-(methoxymethyl)oxirane);tris(2-(phenoxymethyl)oxirane) (CID 158628224) is cumene;ethane;bis(2-(methoxymethyl)oxirane);tris(2-(phenoxymethyl)oxirane).
What is the SMILES notation for cumene;ethane;bis(2-(methoxymethyl)oxirane);tris(2-(phenoxymethyl)oxirane)?
The canonical SMILES for cumene;ethane;bis(2-(methoxymethyl)oxirane);tris(2-(phenoxymethyl)oxirane) is CC.CC(C)c1ccccc1.CC(C)c1ccccc1.COCC1CO1.COCC1CO1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.
What is the InChIKey of cumene;ethane;bis(2-(methoxymethyl)oxirane);tris(2-(phenoxymethyl)oxirane)?
The InChIKey is HYWBZANBCTXEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H10O2.2C9H12.2C4H8O2.C2H6/c3*1-2-4-8(5-3-1)10-6-9-7-11-9;2*1-8(2)9-6-4-3-5-7-9;2*1-5-2-4-3-6-4;1-2/h3*1-5,9H,6-7H2;2*3-8H,1-2H3;2*4H,2-3H2,1H3;1-2H3.
What are the key properties of cumene;ethane;bis(2-(methoxymethyl)oxirane);tris(2-(phenoxymethyl)oxirane)?
cumene;ethane;bis(2-(methoxymethyl)oxirane);tris(2-(phenoxymethyl)oxirane) has a molecular weight of 897.20 g/mol, XLogP of 11.10, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;ethane;bis(2-(methoxymethyl)oxirane);tris(2-(phenoxymethyl)oxirane) is sourced from PubChem (CID 158628224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).