1,3-ditert-butylbenzene;ethane;methane;bis(2-(phenoxymethyl)oxirane)

C37H58O4 — CID 160560023

IUPAC1,3-ditert-butylbenzene;ethane;methane;bis(2-(phenoxymethyl)oxirane)
SMILESC.CC.CC.CC(C)(C)c1cccc(C(C)(C)C)c1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1
InChIInChI=1S/C14H22.2C9H10O2.2C2H6.CH4/c1-13(2,3)11-8-7-9-12(10-11)14(4,5)6;2*1-2-4-8(5-3-1)10-6-9-7-11-9;2*1-2;/h7-10H,1-6H3;2*1-5,9H,6-7H2;2*1-2H3;1H4
InChIKeyQZEJPDZHOJRGHU-UHFFFAOYSA-N
MW566.87 g/mol
LogP9.90
Rot. Bonds6

About 1,3-ditert-butylbenzene;ethane;methane;bis(2-(phenoxymethyl)oxirane)

1,3-ditert-butylbenzene;ethane;methane;bis(2-(phenoxymethyl)oxirane) (PubChem CID 160560023) has the molecular formula C37H58O4 and a molecular weight of 566.87 g/mol. Its IUPAC name is 1,3-ditert-butylbenzene;ethane;methane;bis(2-(phenoxymethyl)oxirane).

Molecular Properties

Compound Name1,3-ditert-butylbenzene;ethane;methane;bis(2-(phenoxymethyl)oxirane)
PubChem CID160560023
Molecular FormulaC37H58O4
Molecular Weight566.87 g/mol
Exact Mass566.43
IUPAC Name1,3-ditert-butylbenzene;ethane;methane;bis(2-(phenoxymethyl)oxirane)
SMILESC.CC.CC.CC(C)(C)c1cccc(C(C)(C)C)c1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1
InChIInChI=1S/C14H22.2C9H10O2.2C2H6.CH4/c1-13(2,3)11-8-7-9-12(10-11)14(4,5)6;2*1-2-4-8(5-3-1)10-6-9-7-11-9;2*1-2;/h7-10H,1-6H3;2*1-5,9H,6-7H2;2*1-2H3;1H4
InChIKeyQZEJPDZHOJRGHU-UHFFFAOYSA-N
XLogP9.90
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.87
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,3-ditert-butylbenzene;ethane;methane;bis(2-(phenoxymethyl)oxirane) 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

2-[(3-tert-butylphenoxy)methyl]oxirane
CID 22640892
ethane;tetrakis(2-(phenoxymethyl)oxirane)
CID 160621496
ethane;(2S)-2-(phenoxymethyl)oxirane
CID 164913694
carbanide;ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(yttrium)
CID 162167972
ethene;2-(phenoxymethyl)oxirane
CID 135283522
1,1'-biphenyl;2-(phenoxymethyl)oxirane;propane
CID 90797707
bis(1,4-diethylbenzene);tris(2-(phenoxymethyl)oxirane)
CID 158955106
ethane;bis(1-ethyl-4-(4-ethylphenyl)benzene);2-[[3-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane;2-(phenoxymethyl)oxirane
CID 161019379
3-[2-[3-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenol
CID 162758464
(2R)-2-[[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]methyl]oxirane
CID 153368265
2-[(3-tert-butylphenoxy)methyl]oxolane
CID 59734486
2-[[3,5-bis[2-methyl-1-[3-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
CID 155228870

Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butylbenzene;ethane;methane;bis(2-(phenoxymethyl)oxirane)?
The IUPAC name of 1,3-ditert-butylbenzene;ethane;methane;bis(2-(phenoxymethyl)oxirane) (CID 160560023) is 1,3-ditert-butylbenzene;ethane;methane;bis(2-(phenoxymethyl)oxirane).
What is the SMILES notation for 1,3-ditert-butylbenzene;ethane;methane;bis(2-(phenoxymethyl)oxirane)?
The canonical SMILES for 1,3-ditert-butylbenzene;ethane;methane;bis(2-(phenoxymethyl)oxirane) is C.CC.CC.CC(C)(C)c1cccc(C(C)(C)C)c1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.
What is the InChIKey of 1,3-ditert-butylbenzene;ethane;methane;bis(2-(phenoxymethyl)oxirane)?
The InChIKey is QZEJPDZHOJRGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22.2C9H10O2.2C2H6.CH4/c1-13(2,3)11-8-7-9-12(10-11)14(4,5)6;2*1-2-4-8(5-3-1)10-6-9-7-11-9;2*1-2;/h7-10H,1-6H3;2*1-5,9H,6-7H2;2*1-2H3;1H4.
What are the key properties of 1,3-ditert-butylbenzene;ethane;methane;bis(2-(phenoxymethyl)oxirane)?
1,3-ditert-butylbenzene;ethane;methane;bis(2-(phenoxymethyl)oxirane) has a molecular weight of 566.87 g/mol, XLogP of 9.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butylbenzene;ethane;methane;bis(2-(phenoxymethyl)oxirane) is sourced from PubChem (CID 160560023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).