2-[[4-[2-[4-(oxiran-2-ylmethyl)cyclohexyl]propan-2-yl]cyclohexyl]methyl]oxirane

C21H36O2 — CID 22281012

IUPAC2-[[4-[2-[4-(oxiran-2-ylmethyl)cyclohexyl]propan-2-yl]cyclohexyl]methyl]oxirane
SMILESCC(C)(C1CCC(CC2CO2)CC1)C1CCC(CC2CO2)CC1
InChIInChI=1S/C21H36O2/c1-21(2,17-7-3-15(4-8-17)11-19-13-22-19)18-9-5-16(6-10-18)12-20-14-23-20/h15-20H,3-14H2,1-2H3
InChIKeyTYJBGRITOIMGRY-UHFFFAOYSA-N
MW320.52 g/mol
LogP5.20
Rot. Bonds6

About 2-[[4-[2-[4-(oxiran-2-ylmethyl)cyclohexyl]propan-2-yl]cyclohexyl]methyl]oxirane

2-[[4-[2-[4-(oxiran-2-ylmethyl)cyclohexyl]propan-2-yl]cyclohexyl]methyl]oxirane (PubChem CID 22281012) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is 2-[[4-[2-[4-(oxiran-2-ylmethyl)cyclohexyl]propan-2-yl]cyclohexyl]methyl]oxirane.

Molecular Properties

Compound Name2-[[4-[2-[4-(oxiran-2-ylmethyl)cyclohexyl]propan-2-yl]cyclohexyl]methyl]oxirane
PubChem CID22281012
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name2-[[4-[2-[4-(oxiran-2-ylmethyl)cyclohexyl]propan-2-yl]cyclohexyl]methyl]oxirane
SMILESCC(C)(C1CCC(CC2CO2)CC1)C1CCC(CC2CO2)CC1
InChIInChI=1S/C21H36O2/c1-21(2,17-7-3-15(4-8-17)11-19-13-22-19)18-9-5-16(6-10-18)12-20-14-23-20/h15-20H,3-14H2,1-2H3
InChIKeyTYJBGRITOIMGRY-UHFFFAOYSA-N
XLogP5.20
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[[4-[2-[4-(oxiran-2-ylmethyl)cyclohexyl]propan-2-yl]cyclohexyl]methyl]oxirane?
The IUPAC name of 2-[[4-[2-[4-(oxiran-2-ylmethyl)cyclohexyl]propan-2-yl]cyclohexyl]methyl]oxirane (CID 22281012) is 2-[[4-[2-[4-(oxiran-2-ylmethyl)cyclohexyl]propan-2-yl]cyclohexyl]methyl]oxirane.
What is the SMILES notation for 2-[[4-[2-[4-(oxiran-2-ylmethyl)cyclohexyl]propan-2-yl]cyclohexyl]methyl]oxirane?
The canonical SMILES for 2-[[4-[2-[4-(oxiran-2-ylmethyl)cyclohexyl]propan-2-yl]cyclohexyl]methyl]oxirane is CC(C)(C1CCC(CC2CO2)CC1)C1CCC(CC2CO2)CC1.
What is the InChIKey of 2-[[4-[2-[4-(oxiran-2-ylmethyl)cyclohexyl]propan-2-yl]cyclohexyl]methyl]oxirane?
The InChIKey is TYJBGRITOIMGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O2/c1-21(2,17-7-3-15(4-8-17)11-19-13-22-19)18-9-5-16(6-10-18)12-20-14-23-20/h15-20H,3-14H2,1-2H3.
What are the key properties of 2-[[4-[2-[4-(oxiran-2-ylmethyl)cyclohexyl]propan-2-yl]cyclohexyl]methyl]oxirane?
2-[[4-[2-[4-(oxiran-2-ylmethyl)cyclohexyl]propan-2-yl]cyclohexyl]methyl]oxirane has a molecular weight of 320.52 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[4-(oxiran-2-ylmethyl)cyclohexyl]propan-2-yl]cyclohexyl]methyl]oxirane is sourced from PubChem (CID 22281012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).