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

C25H44O7 — CID 58734338

IUPAC1,3-bis[[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methoxy]propan-2-ol
SMILESOC(COCC1CCC(COCC2CO2)CC1)COCC1CCC(COCC2CO2)CC1
InChIInChI=1S/C25H44O7/c26-23(13-27-9-19-1-5-21(6-2-19)11-29-15-24-17-31-24)14-28-10-20-3-7-22(8-4-20)12-30-16-25-18-32-25/h19-26H,1-18H2
InChIKeyJQCQJPGSFMUIPO-UHFFFAOYSA-N
MW456.62 g/mol
LogP2.82
Rot. Bonds16

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

1,3-bis[[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methoxy]propan-2-ol (PubChem CID 58734338) has the molecular formula C25H44O7 and a molecular weight of 456.62 g/mol. Its IUPAC name is 1,3-bis[[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methoxy]propan-2-ol.

Molecular Properties

Compound Name1,3-bis[[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methoxy]propan-2-ol
PubChem CID58734338
Molecular FormulaC25H44O7
Molecular Weight456.62 g/mol
Exact Mass456.31
IUPAC Name1,3-bis[[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methoxy]propan-2-ol
SMILESOC(COCC1CCC(COCC2CO2)CC1)COCC1CCC(COCC2CO2)CC1
InChIInChI=1S/C25H44O7/c26-23(13-27-9-19-1-5-21(6-2-19)11-29-15-24-17-31-24)14-28-10-20-3-7-22(8-4-20)12-30-16-25-18-32-25/h19-26H,1-18H2
InChIKeyJQCQJPGSFMUIPO-UHFFFAOYSA-N
XLogP2.82
TPSA82.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methoxy]propan-2-ol?
The IUPAC name of 1,3-bis[[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methoxy]propan-2-ol (CID 58734338) is 1,3-bis[[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methoxy]propan-2-ol.
What is the SMILES notation for 1,3-bis[[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methoxy]propan-2-ol?
The canonical SMILES for 1,3-bis[[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methoxy]propan-2-ol is OC(COCC1CCC(COCC2CO2)CC1)COCC1CCC(COCC2CO2)CC1.
What is the InChIKey of 1,3-bis[[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methoxy]propan-2-ol?
The InChIKey is JQCQJPGSFMUIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O7/c26-23(13-27-9-19-1-5-21(6-2-19)11-29-15-24-17-31-24)14-28-10-20-3-7-22(8-4-20)12-30-16-25-18-32-25/h19-26H,1-18H2.
What are the key properties of 1,3-bis[[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methoxy]propan-2-ol?
1,3-bis[[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methoxy]propan-2-ol has a molecular weight of 456.62 g/mol, XLogP of 2.82, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methoxy]propan-2-ol is sourced from PubChem (CID 58734338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).