2-[3-[4-[4-[3-(oxiran-2-yl)propoxy]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]propyl]oxirane

C34H50O4 — CID 87442497

IUPAC2-[3-[4-[4-[3-(oxiran-2-yl)propoxy]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]propyl]oxirane
SMILESCC(C)c1cc(-c2cc(C(C)C)c(OCCCC3CO3)c(C(C)C)c2)cc(C(C)C)c1OCCCC1CO1
InChIInChI=1S/C34H50O4/c1-21(2)29-15-25(16-30(22(3)4)33(29)35-13-9-11-27-19-37-27)26-17-31(23(5)6)34(32(18-26)24(7)8)36-14-10-12-28-20-38-28/h15-18,21-24,27-28H,9-14,19-20H2,1-8H3
InChIKeyVIMPLAYDFWRNJV-UHFFFAOYSA-N
MW522.77 g/mol
LogP8.96
Rot. Bonds15

About 2-[3-[4-[4-[3-(oxiran-2-yl)propoxy]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]propyl]oxirane

2-[3-[4-[4-[3-(oxiran-2-yl)propoxy]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]propyl]oxirane (PubChem CID 87442497) has the molecular formula C34H50O4 and a molecular weight of 522.77 g/mol. Its IUPAC name is 2-[3-[4-[4-[3-(oxiran-2-yl)propoxy]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]propyl]oxirane.

Molecular Properties

Compound Name2-[3-[4-[4-[3-(oxiran-2-yl)propoxy]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]propyl]oxirane
PubChem CID87442497
Molecular FormulaC34H50O4
Molecular Weight522.77 g/mol
Exact Mass522.37
IUPAC Name2-[3-[4-[4-[3-(oxiran-2-yl)propoxy]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]propyl]oxirane
SMILESCC(C)c1cc(-c2cc(C(C)C)c(OCCCC3CO3)c(C(C)C)c2)cc(C(C)C)c1OCCCC1CO1
InChIInChI=1S/C34H50O4/c1-21(2)29-15-25(16-30(22(3)4)33(29)35-13-9-11-27-19-37-27)26-17-31(23(5)6)34(32(18-26)24(7)8)36-14-10-12-28-20-38-28/h15-18,21-24,27-28H,9-14,19-20H2,1-8H3
InChIKeyVIMPLAYDFWRNJV-UHFFFAOYSA-N
XLogP8.96
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.77
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[4-[3-(oxiran-2-yl)propoxy]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]propyl]oxirane?
The IUPAC name of 2-[3-[4-[4-[3-(oxiran-2-yl)propoxy]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]propyl]oxirane (CID 87442497) is 2-[3-[4-[4-[3-(oxiran-2-yl)propoxy]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]propyl]oxirane.
What is the SMILES notation for 2-[3-[4-[4-[3-(oxiran-2-yl)propoxy]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]propyl]oxirane?
The canonical SMILES for 2-[3-[4-[4-[3-(oxiran-2-yl)propoxy]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]propyl]oxirane is CC(C)c1cc(-c2cc(C(C)C)c(OCCCC3CO3)c(C(C)C)c2)cc(C(C)C)c1OCCCC1CO1.
What is the InChIKey of 2-[3-[4-[4-[3-(oxiran-2-yl)propoxy]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]propyl]oxirane?
The InChIKey is VIMPLAYDFWRNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50O4/c1-21(2)29-15-25(16-30(22(3)4)33(29)35-13-9-11-27-19-37-27)26-17-31(23(5)6)34(32(18-26)24(7)8)36-14-10-12-28-20-38-28/h15-18,21-24,27-28H,9-14,19-20H2,1-8H3.
What are the key properties of 2-[3-[4-[4-[3-(oxiran-2-yl)propoxy]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]propyl]oxirane?
2-[3-[4-[4-[3-(oxiran-2-yl)propoxy]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]propyl]oxirane has a molecular weight of 522.77 g/mol, XLogP of 8.96, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[4-[3-(oxiran-2-yl)propoxy]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]propyl]oxirane is sourced from PubChem (CID 87442497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).