2-butoxy-3-[2-[2-[2-[3-butoxy-3-hydroxy-4-(oxiran-2-yl)butan-2-yl]oxyphenyl]propan-2-yl]phenoxy]-1-(oxiran-2-yl)butan-2-ol

C35H52O8 — CID 57197449

IUPAC2-butoxy-3-[2-[2-[2-[3-butoxy-3-hydroxy-4-(oxiran-2-yl)butan-2-yl]oxyphenyl]propan-2-yl]phenoxy]-1-(oxiran-2-yl)butan-2-ol
SMILESCCCCOC(O)(CC1CO1)C(C)Oc1ccccc1C(C)(C)c1ccccc1OC(C)C(O)(CC1CO1)OCCCC
InChIInChI=1S/C35H52O8/c1-7-9-19-40-34(36,21-27-23-38-27)25(3)42-31-17-13-11-15-29(31)33(5,6)30-16-12-14-18-32(30)43-26(4)35(37,22-28-24-39-28)41-20-10-8-2/h11-18,25-28,36-37H,7-10,19-24H2,1-6H3
InChIKeyMXKHUPJTYPUJCD-UHFFFAOYSA-N
MW600.79 g/mol
LogP6.14
Rot. Bonds20

About 2-butoxy-3-[2-[2-[2-[3-butoxy-3-hydroxy-4-(oxiran-2-yl)butan-2-yl]oxyphenyl]propan-2-yl]phenoxy]-1-(oxiran-2-yl)butan-2-ol

2-butoxy-3-[2-[2-[2-[3-butoxy-3-hydroxy-4-(oxiran-2-yl)butan-2-yl]oxyphenyl]propan-2-yl]phenoxy]-1-(oxiran-2-yl)butan-2-ol (PubChem CID 57197449) has the molecular formula C35H52O8 and a molecular weight of 600.79 g/mol. Its IUPAC name is 2-butoxy-3-[2-[2-[2-[3-butoxy-3-hydroxy-4-(oxiran-2-yl)butan-2-yl]oxyphenyl]propan-2-yl]phenoxy]-1-(oxiran-2-yl)butan-2-ol.

Molecular Properties

Compound Name2-butoxy-3-[2-[2-[2-[3-butoxy-3-hydroxy-4-(oxiran-2-yl)butan-2-yl]oxyphenyl]propan-2-yl]phenoxy]-1-(oxiran-2-yl)butan-2-ol
PubChem CID57197449
Molecular FormulaC35H52O8
Molecular Weight600.79 g/mol
Exact Mass600.37
IUPAC Name2-butoxy-3-[2-[2-[2-[3-butoxy-3-hydroxy-4-(oxiran-2-yl)butan-2-yl]oxyphenyl]propan-2-yl]phenoxy]-1-(oxiran-2-yl)butan-2-ol
SMILESCCCCOC(O)(CC1CO1)C(C)Oc1ccccc1C(C)(C)c1ccccc1OC(C)C(O)(CC1CO1)OCCCC
InChIInChI=1S/C35H52O8/c1-7-9-19-40-34(36,21-27-23-38-27)25(3)42-31-17-13-11-15-29(31)33(5,6)30-16-12-14-18-32(30)43-26(4)35(37,22-28-24-39-28)41-20-10-8-2/h11-18,25-28,36-37H,7-10,19-24H2,1-6H3
InChIKeyMXKHUPJTYPUJCD-UHFFFAOYSA-N
XLogP6.14
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.79
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-butoxy-3-[2-[2-[2-[3-butoxy-3-hydroxy-4-(oxiran-2-yl)butan-2-yl]oxyphenyl]propan-2-yl]phenoxy]-1-(oxiran-2-yl)butan-2-ol with MolForge

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Related Compounds

2-[1-[2-[2-[2-[1-(2-hydroxyethoxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethanol
CID 67586644
[2-[2-(2-hydroxyphenyl)propan-2-yl]phenyl] 2-methylidene-4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)butanoate
CID 19930586
1-(oxiran-2-yl)-2-phenylpropan-2-ol
CID 11644018
2-[[2-[4-[1,1-bis[2-(oxiran-2-ylmethoxy)phenyl]prop-2-enyl]-3-[2-(oxiran-2-ylmethoxy)phenyl]oct-1-en-3-yl]phenoxy]methyl]oxirane
CID 173365251
1-tert-butyl-2-pentan-2-yloxybenzene
CID 107888354
bis(2-tert-butylphenoxy)-ethyl-hydroxyphosphanium
CID 172864581
2-[[2-(1,1,2-tribromopropan-2-yl)phenoxy]methyl]oxirane
CID 88693967
1-[2-(2-phenylpropan-2-yl)phenoxy]ethanol
CID 174757084
2-(oxiran-2-ylmethoxymethyl)oxirane;propoxymethanetriol
CID 174620010
2-[2-[4-(1-cyclopropyl-2-methylbutan-2-yl)oxybutoxy]-2-methylbutyl]oxirane
CID 166899086
2-[[4-[2-[4-[1,1-bis[2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]methyl]oxirane
CID 87592763
2-(2-butan-2-yloxyphenyl)-4,4,5,5,5-pentafluoropentan-2-ol
CID 156764378

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-3-[2-[2-[2-[3-butoxy-3-hydroxy-4-(oxiran-2-yl)butan-2-yl]oxyphenyl]propan-2-yl]phenoxy]-1-(oxiran-2-yl)butan-2-ol?
The IUPAC name of 2-butoxy-3-[2-[2-[2-[3-butoxy-3-hydroxy-4-(oxiran-2-yl)butan-2-yl]oxyphenyl]propan-2-yl]phenoxy]-1-(oxiran-2-yl)butan-2-ol (CID 57197449) is 2-butoxy-3-[2-[2-[2-[3-butoxy-3-hydroxy-4-(oxiran-2-yl)butan-2-yl]oxyphenyl]propan-2-yl]phenoxy]-1-(oxiran-2-yl)butan-2-ol.
What is the SMILES notation for 2-butoxy-3-[2-[2-[2-[3-butoxy-3-hydroxy-4-(oxiran-2-yl)butan-2-yl]oxyphenyl]propan-2-yl]phenoxy]-1-(oxiran-2-yl)butan-2-ol?
The canonical SMILES for 2-butoxy-3-[2-[2-[2-[3-butoxy-3-hydroxy-4-(oxiran-2-yl)butan-2-yl]oxyphenyl]propan-2-yl]phenoxy]-1-(oxiran-2-yl)butan-2-ol is CCCCOC(O)(CC1CO1)C(C)Oc1ccccc1C(C)(C)c1ccccc1OC(C)C(O)(CC1CO1)OCCCC.
What is the InChIKey of 2-butoxy-3-[2-[2-[2-[3-butoxy-3-hydroxy-4-(oxiran-2-yl)butan-2-yl]oxyphenyl]propan-2-yl]phenoxy]-1-(oxiran-2-yl)butan-2-ol?
The InChIKey is MXKHUPJTYPUJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52O8/c1-7-9-19-40-34(36,21-27-23-38-27)25(3)42-31-17-13-11-15-29(31)33(5,6)30-16-12-14-18-32(30)43-26(4)35(37,22-28-24-39-28)41-20-10-8-2/h11-18,25-28,36-37H,7-10,19-24H2,1-6H3.
What are the key properties of 2-butoxy-3-[2-[2-[2-[3-butoxy-3-hydroxy-4-(oxiran-2-yl)butan-2-yl]oxyphenyl]propan-2-yl]phenoxy]-1-(oxiran-2-yl)butan-2-ol?
2-butoxy-3-[2-[2-[2-[3-butoxy-3-hydroxy-4-(oxiran-2-yl)butan-2-yl]oxyphenyl]propan-2-yl]phenoxy]-1-(oxiran-2-yl)butan-2-ol has a molecular weight of 600.79 g/mol, XLogP of 6.14, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-3-[2-[2-[2-[3-butoxy-3-hydroxy-4-(oxiran-2-yl)butan-2-yl]oxyphenyl]propan-2-yl]phenoxy]-1-(oxiran-2-yl)butan-2-ol is sourced from PubChem (CID 57197449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).