2-[[1-butoxy-3-[4-[2-[4-[3-butoxy-2-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl]oxymethyl]oxirane

C35H52O8 — CID 5362575

IUPAC2-[[1-butoxy-3-[4-[2-[4-[3-butoxy-2-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl]oxymethyl]oxirane
SMILESCCCCOCC(COc1ccc(C(C)(C)c2ccc(OCC(COCCCC)OCC3CO3)cc2)cc1)OCC1CO1
InChIInChI=1S/C35H52O8/c1-5-7-17-36-19-31(40-23-33-25-42-33)21-38-29-13-9-27(10-14-29)35(3,4)28-11-15-30(16-12-28)39-22-32(20-37-18-8-6-2)41-24-34-26-43-34/h9-16,31-34H,5-8,17-26H2,1-4H3
InChIKeyOGJYOKDCDJTEGM-UHFFFAOYSA-N
MW600.79 g/mol
LogP5.97
Rot. Bonds24

About 2-[[1-butoxy-3-[4-[2-[4-[3-butoxy-2-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl]oxymethyl]oxirane

2-[[1-butoxy-3-[4-[2-[4-[3-butoxy-2-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl]oxymethyl]oxirane (PubChem CID 5362575) has the molecular formula C35H52O8 and a molecular weight of 600.79 g/mol. Its IUPAC name is 2-[[1-butoxy-3-[4-[2-[4-[3-butoxy-2-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl]oxymethyl]oxirane.

Molecular Properties

Compound Name2-[[1-butoxy-3-[4-[2-[4-[3-butoxy-2-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl]oxymethyl]oxirane
PubChem CID5362575
Molecular FormulaC35H52O8
Molecular Weight600.79 g/mol
Exact Mass600.37
IUPAC Name2-[[1-butoxy-3-[4-[2-[4-[3-butoxy-2-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl]oxymethyl]oxirane
SMILESCCCCOCC(COc1ccc(C(C)(C)c2ccc(OCC(COCCCC)OCC3CO3)cc2)cc1)OCC1CO1
InChIInChI=1S/C35H52O8/c1-5-7-17-36-19-31(40-23-33-25-42-33)21-38-29-13-9-27(10-14-29)35(3,4)28-11-15-30(16-12-28)39-22-32(20-37-18-8-6-2)41-24-34-26-43-34/h9-16,31-34H,5-8,17-26H2,1-4H3
InChIKeyOGJYOKDCDJTEGM-UHFFFAOYSA-N
XLogP5.97
TPSA80.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.79
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[1-butoxy-3-[4-[2-[4-[3-butoxy-2-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl]oxymethyl]oxirane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[1-butoxy-3-[4-[2-[4-[3-butoxy-2-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl]oxymethyl]oxirane?
The IUPAC name of 2-[[1-butoxy-3-[4-[2-[4-[3-butoxy-2-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl]oxymethyl]oxirane (CID 5362575) is 2-[[1-butoxy-3-[4-[2-[4-[3-butoxy-2-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl]oxymethyl]oxirane.
What is the SMILES notation for 2-[[1-butoxy-3-[4-[2-[4-[3-butoxy-2-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl]oxymethyl]oxirane?
The canonical SMILES for 2-[[1-butoxy-3-[4-[2-[4-[3-butoxy-2-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl]oxymethyl]oxirane is CCCCOCC(COc1ccc(C(C)(C)c2ccc(OCC(COCCCC)OCC3CO3)cc2)cc1)OCC1CO1.
What is the InChIKey of 2-[[1-butoxy-3-[4-[2-[4-[3-butoxy-2-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl]oxymethyl]oxirane?
The InChIKey is OGJYOKDCDJTEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52O8/c1-5-7-17-36-19-31(40-23-33-25-42-33)21-38-29-13-9-27(10-14-29)35(3,4)28-11-15-30(16-12-28)39-22-32(20-37-18-8-6-2)41-24-34-26-43-34/h9-16,31-34H,5-8,17-26H2,1-4H3.
What are the key properties of 2-[[1-butoxy-3-[4-[2-[4-[3-butoxy-2-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl]oxymethyl]oxirane?
2-[[1-butoxy-3-[4-[2-[4-[3-butoxy-2-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl]oxymethyl]oxirane has a molecular weight of 600.79 g/mol, XLogP of 5.97, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-butoxy-3-[4-[2-[4-[3-butoxy-2-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl]oxymethyl]oxirane is sourced from PubChem (CID 5362575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).