2,3-dimethylbutane;tris(2-(phenoxymethyl)oxirane);4-phenyldioxolane

C42H54O8 — CID 158711224

IUPAC2,3-dimethylbutane;tris(2-(phenoxymethyl)oxirane);4-phenyldioxolane
SMILESCC(C)C(C)C.c1ccc(C2COOC2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1
InChIInChI=1S/4C9H10O2.C6H14/c3*1-2-4-8(5-3-1)10-6-9-7-11-9;1-2-4-8(5-3-1)9-6-10-11-7-9;1-5(2)6(3)4/h4*1-5,9H,6-7H2;5-6H,1-4H3
InChIKeyIISZKIJNONRBND-UHFFFAOYSA-N
MW686.89 g/mol
LogP8.42
Rot. Bonds11

About 2,3-dimethylbutane;tris(2-(phenoxymethyl)oxirane);4-phenyldioxolane

2,3-dimethylbutane;tris(2-(phenoxymethyl)oxirane);4-phenyldioxolane (PubChem CID 158711224) has the molecular formula C42H54O8 and a molecular weight of 686.89 g/mol. Its IUPAC name is 2,3-dimethylbutane;tris(2-(phenoxymethyl)oxirane);4-phenyldioxolane.

Molecular Properties

Compound Name2,3-dimethylbutane;tris(2-(phenoxymethyl)oxirane);4-phenyldioxolane
PubChem CID158711224
Molecular FormulaC42H54O8
Molecular Weight686.89 g/mol
Exact Mass686.38
IUPAC Name2,3-dimethylbutane;tris(2-(phenoxymethyl)oxirane);4-phenyldioxolane
SMILESCC(C)C(C)C.c1ccc(C2COOC2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1
InChIInChI=1S/4C9H10O2.C6H14/c3*1-2-4-8(5-3-1)10-6-9-7-11-9;1-2-4-8(5-3-1)9-6-10-11-7-9;1-5(2)6(3)4/h4*1-5,9H,6-7H2;5-6H,1-4H3
InChIKeyIISZKIJNONRBND-UHFFFAOYSA-N
XLogP8.42
TPSA83.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.89
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,3-dimethylbutane;tris(2-(phenoxymethyl)oxirane);4-phenyldioxolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;tetrakis(2-(phenoxymethyl)oxirane)
CID 160621496
ethane;(2S)-2-(phenoxymethyl)oxirane
CID 164913694
ethene;2-(phenoxymethyl)oxirane
CID 135283522
carbanide;ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(yttrium)
CID 162167972
1,1'-biphenyl;2-(phenoxymethyl)oxirane;propane
CID 90797707
bis(1,4-diethylbenzene);tris(2-(phenoxymethyl)oxirane)
CID 158955106
cumene;ethane;bis(2-(methoxymethyl)oxirane);tris(2-(phenoxymethyl)oxirane)
CID 158628224
but-1-ene;2-(phenoxymethyl)oxirane
CID 142029605
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
7-oxabicyclo[4.1.0]heptane;2-(phenoxymethyl)oxirane
CID 158637466
1-ethyl-4-(4-ethylphenyl)benzene;methane;bis(2-(phenoxymethyl)oxirane)
CID 161223554
ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(tricyclo[5.2.1.02,6]decane)
CID 162107477

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbutane;tris(2-(phenoxymethyl)oxirane);4-phenyldioxolane?
The IUPAC name of 2,3-dimethylbutane;tris(2-(phenoxymethyl)oxirane);4-phenyldioxolane (CID 158711224) is 2,3-dimethylbutane;tris(2-(phenoxymethyl)oxirane);4-phenyldioxolane.
What is the SMILES notation for 2,3-dimethylbutane;tris(2-(phenoxymethyl)oxirane);4-phenyldioxolane?
The canonical SMILES for 2,3-dimethylbutane;tris(2-(phenoxymethyl)oxirane);4-phenyldioxolane is CC(C)C(C)C.c1ccc(C2COOC2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.
What is the InChIKey of 2,3-dimethylbutane;tris(2-(phenoxymethyl)oxirane);4-phenyldioxolane?
The InChIKey is IISZKIJNONRBND-UHFFFAOYSA-N. The full InChI is InChI=1S/4C9H10O2.C6H14/c3*1-2-4-8(5-3-1)10-6-9-7-11-9;1-2-4-8(5-3-1)9-6-10-11-7-9;1-5(2)6(3)4/h4*1-5,9H,6-7H2;5-6H,1-4H3.
What are the key properties of 2,3-dimethylbutane;tris(2-(phenoxymethyl)oxirane);4-phenyldioxolane?
2,3-dimethylbutane;tris(2-(phenoxymethyl)oxirane);4-phenyldioxolane has a molecular weight of 686.89 g/mol, XLogP of 8.42, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbutane;tris(2-(phenoxymethyl)oxirane);4-phenyldioxolane is sourced from PubChem (CID 158711224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).