3-[[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methoxy]-2-[3-[[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methoxy]propoxy]propan-1-ol

C28H49O8+ — CID 59235981

IUPAC3-[[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methoxy]-2-[3-[[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methoxy]propoxy]propan-1-ol
SMILESOCC(COCC1CCC(COCC2CO2)CC1)OC[CH+]COCC1CCC(COCC2CO2)CC1
InChIInChI=1S/C28H49O8/c29-12-26(17-31-14-23-6-8-25(9-7-23)16-33-19-28-21-36-28)34-11-1-10-30-13-22-2-4-24(5-3-22)15-32-18-27-20-35-27/h1,22-29H,2-21H2/q+1
InChIKeyBGGUNPNIJHABLU-UHFFFAOYSA-N
MW513.69 g/mol
LogP3.04
Rot. Bonds20

About 3-[[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methoxy]-2-[3-[[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methoxy]propoxy]propan-1-ol

3-[[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methoxy]-2-[3-[[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methoxy]propoxy]propan-1-ol (PubChem CID 59235981) has the molecular formula C28H49O8+ and a molecular weight of 513.69 g/mol. Its IUPAC name is 3-[[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methoxy]-2-[3-[[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methoxy]propoxy]propan-1-ol.

Molecular Properties

Compound Name3-[[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methoxy]-2-[3-[[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methoxy]propoxy]propan-1-ol
PubChem CID59235981
Molecular FormulaC28H49O8+
Molecular Weight513.69 g/mol
Exact Mass513.34
IUPAC Name3-[[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methoxy]-2-[3-[[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methoxy]propoxy]propan-1-ol
SMILESOCC(COCC1CCC(COCC2CO2)CC1)OC[CH+]COCC1CCC(COCC2CO2)CC1
InChIInChI=1S/C28H49O8/c29-12-26(17-31-14-23-6-8-25(9-7-23)16-33-19-28-21-36-28)34-11-1-10-30-13-22-2-4-24(5-3-22)15-32-18-27-20-35-27/h1,22-29H,2-21H2/q+1
InChIKeyBGGUNPNIJHABLU-UHFFFAOYSA-N
XLogP3.04
TPSA91.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.69
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methoxy]-2-[3-[[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methoxy]propoxy]propan-1-ol?
The IUPAC name of 3-[[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methoxy]-2-[3-[[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methoxy]propoxy]propan-1-ol (CID 59235981) is 3-[[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methoxy]-2-[3-[[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methoxy]propoxy]propan-1-ol.
What is the SMILES notation for 3-[[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methoxy]-2-[3-[[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methoxy]propoxy]propan-1-ol?
The canonical SMILES for 3-[[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methoxy]-2-[3-[[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methoxy]propoxy]propan-1-ol is OCC(COCC1CCC(COCC2CO2)CC1)OC[CH+]COCC1CCC(COCC2CO2)CC1.
What is the InChIKey of 3-[[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methoxy]-2-[3-[[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methoxy]propoxy]propan-1-ol?
The InChIKey is BGGUNPNIJHABLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49O8/c29-12-26(17-31-14-23-6-8-25(9-7-23)16-33-19-28-21-36-28)34-11-1-10-30-13-22-2-4-24(5-3-22)15-32-18-27-20-35-27/h1,22-29H,2-21H2/q+1.
What are the key properties of 3-[[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methoxy]-2-[3-[[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methoxy]propoxy]propan-1-ol?
3-[[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methoxy]-2-[3-[[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methoxy]propoxy]propan-1-ol has a molecular weight of 513.69 g/mol, XLogP of 3.04, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methoxy]-2-[3-[[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methoxy]propoxy]propan-1-ol is sourced from PubChem (CID 59235981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).