2-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]methyl]oxirane;3,3,5-trimethylheptane

C28H40O4 — CID 145004812

IUPAC2-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]methyl]oxirane;3,3,5-trimethylheptane
SMILESCCC(C)CC(C)(C)CC.c1cc(-c2ccc(OCC3CO3)cc2)ccc1OCC1CO1
InChIInChI=1S/C18H18O4.C10H22/c1-5-15(19-9-17-11-21-17)6-2-13(1)14-3-7-16(8-4-14)20-10-18-12-22-18;1-6-9(3)8-10(4,5)7-2/h1-8,17-18H,9-12H2;9H,6-8H2,1-5H3
InChIKeyPOSTYWZYOHIBSM-UHFFFAOYSA-N
MW440.62 g/mol
LogP6.77
Rot. Bonds11

About 2-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]methyl]oxirane;3,3,5-trimethylheptane

2-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]methyl]oxirane;3,3,5-trimethylheptane (PubChem CID 145004812) has the molecular formula C28H40O4 and a molecular weight of 440.62 g/mol. Its IUPAC name is 2-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]methyl]oxirane;3,3,5-trimethylheptane.

Molecular Properties

Compound Name2-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]methyl]oxirane;3,3,5-trimethylheptane
PubChem CID145004812
Molecular FormulaC28H40O4
Molecular Weight440.62 g/mol
Exact Mass440.29
IUPAC Name2-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]methyl]oxirane;3,3,5-trimethylheptane
SMILESCCC(C)CC(C)(C)CC.c1cc(-c2ccc(OCC3CO3)cc2)ccc1OCC1CO1
InChIInChI=1S/C18H18O4.C10H22/c1-5-15(19-9-17-11-21-17)6-2-13(1)14-3-7-16(8-4-14)20-10-18-12-22-18;1-6-9(3)8-10(4,5)7-2/h1-8,17-18H,9-12H2;9H,6-8H2,1-5H3
InChIKeyPOSTYWZYOHIBSM-UHFFFAOYSA-N
XLogP6.77
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.62
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[1,1-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]ethyl]phenoxy]methyl]oxirane
CID 90352627
ethoxyethane;2-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]methyl]oxirane
CID 88710834
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
2-[[4-(2,5,5-trimethylhexan-3-yl)phenoxy]methyl]oxirane
CID 123926439
2-[(4-methylphenoxy)methyl]oxirane;propane
CID 90972730
2-[[4-(2,2,4,4-tetramethylpentan-3-yl)phenoxy]methyl]oxirane
CID 123506072
butane;2-[(4-methylphenoxy)methyl]oxirane
CID 91527054
1,3-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]propan-2-ol
CID 54276038
2-methyl-3-[[4-[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]phenoxy]methyl]oxirane
CID 90374577
1,1'-biphenyl;2-(phenoxymethyl)oxirane;propane
CID 90797707
2-[[4-[2-[4-(1-ethoxyethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
CID 23546553
ethane;2-[(4-ethylphenoxy)methyl]oxirane
CID 156746927

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]methyl]oxirane;3,3,5-trimethylheptane?
The IUPAC name of 2-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]methyl]oxirane;3,3,5-trimethylheptane (CID 145004812) is 2-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]methyl]oxirane;3,3,5-trimethylheptane.
What is the SMILES notation for 2-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]methyl]oxirane;3,3,5-trimethylheptane?
The canonical SMILES for 2-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]methyl]oxirane;3,3,5-trimethylheptane is CCC(C)CC(C)(C)CC.c1cc(-c2ccc(OCC3CO3)cc2)ccc1OCC1CO1.
What is the InChIKey of 2-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]methyl]oxirane;3,3,5-trimethylheptane?
The InChIKey is POSTYWZYOHIBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4.C10H22/c1-5-15(19-9-17-11-21-17)6-2-13(1)14-3-7-16(8-4-14)20-10-18-12-22-18;1-6-9(3)8-10(4,5)7-2/h1-8,17-18H,9-12H2;9H,6-8H2,1-5H3.
What are the key properties of 2-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]methyl]oxirane;3,3,5-trimethylheptane?
2-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]methyl]oxirane;3,3,5-trimethylheptane has a molecular weight of 440.62 g/mol, XLogP of 6.77, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]methyl]oxirane;3,3,5-trimethylheptane is sourced from PubChem (CID 145004812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).