2-[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexen-1-yl]propan-2-yl]cyclohex-3-en-1-yl]oxymethyl]oxirane

C21H32O4 — CID 87159679

IUPAC2-[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexen-1-yl]propan-2-yl]cyclohex-3-en-1-yl]oxymethyl]oxirane
SMILESCC(C)(C1=CCC(OCC2CO2)CC1)C1=CCC(OCC2CO2)CC1
InChIInChI=1S/C21H32O4/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20/h3,5,17-20H,4,6-14H2,1-2H3
InChIKeyJGTKBHOWGOZOCS-UHFFFAOYSA-N
MW348.48 g/mol
LogP3.80
Rot. Bonds8

About 2-[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexen-1-yl]propan-2-yl]cyclohex-3-en-1-yl]oxymethyl]oxirane

2-[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexen-1-yl]propan-2-yl]cyclohex-3-en-1-yl]oxymethyl]oxirane (PubChem CID 87159679) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 2-[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexen-1-yl]propan-2-yl]cyclohex-3-en-1-yl]oxymethyl]oxirane.

Molecular Properties

Compound Name2-[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexen-1-yl]propan-2-yl]cyclohex-3-en-1-yl]oxymethyl]oxirane
PubChem CID87159679
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name2-[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexen-1-yl]propan-2-yl]cyclohex-3-en-1-yl]oxymethyl]oxirane
SMILESCC(C)(C1=CCC(OCC2CO2)CC1)C1=CCC(OCC2CO2)CC1
InChIInChI=1S/C21H32O4/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20/h3,5,17-20H,4,6-14H2,1-2H3
InChIKeyJGTKBHOWGOZOCS-UHFFFAOYSA-N
XLogP3.80
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(oxiran-2-ylmethoxy)cyclohexen-1-yl]oxymethyl]oxirane
CID 22186302
2-[[4-[2-[4-[3-ethyl-1-(4-propan-2-ylcyclohex-3-en-1-yl)oxypentan-3-yl]oxycyclohexa-1,3-dien-1-yl]propan-2-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxirane
CID 91231127
2-[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexa-1,3-dien-1-yl]propan-2-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxirane
CID 145238127
2-[[4-(4-fluorophenyl)cyclohexyl]oxymethyl]oxirane
CID 59790559
2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)cyclohexyl]ethyl]cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane
CID 118282146
4-[2-[4-(oxiran-2-ylmethoxy)cyclohexyl]propan-2-yl]cyclohexan-1-ol
CID 89323282
2-[[4-(4-propylcyclohexyl)cyclohexyl]oxymethyl]oxirane
CID 58895347
2-(4-tricyclo[5.2.1.02,6]decanyloxymethyl)oxirane
CID 58519968
2-[[4-(methoxymethyl)cyclohexyl]oxymethyl]oxirane
CID 167078198
(1S,5S)-8-methyl-3-[[(2R)-oxiran-2-yl]methoxy]-8-azabicyclo[3.2.1]octane
CID 124554723
bis(2-(methoxymethyl)oxirane);naphthalene
CID 90795590
tert-butyl 4-(oxiran-2-ylmethoxy)piperidine-1-carboxylate
CID 46941891

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexen-1-yl]propan-2-yl]cyclohex-3-en-1-yl]oxymethyl]oxirane?
The IUPAC name of 2-[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexen-1-yl]propan-2-yl]cyclohex-3-en-1-yl]oxymethyl]oxirane (CID 87159679) is 2-[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexen-1-yl]propan-2-yl]cyclohex-3-en-1-yl]oxymethyl]oxirane.
What is the SMILES notation for 2-[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexen-1-yl]propan-2-yl]cyclohex-3-en-1-yl]oxymethyl]oxirane?
The canonical SMILES for 2-[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexen-1-yl]propan-2-yl]cyclohex-3-en-1-yl]oxymethyl]oxirane is CC(C)(C1=CCC(OCC2CO2)CC1)C1=CCC(OCC2CO2)CC1.
What is the InChIKey of 2-[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexen-1-yl]propan-2-yl]cyclohex-3-en-1-yl]oxymethyl]oxirane?
The InChIKey is JGTKBHOWGOZOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20/h3,5,17-20H,4,6-14H2,1-2H3.
What are the key properties of 2-[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexen-1-yl]propan-2-yl]cyclohex-3-en-1-yl]oxymethyl]oxirane?
2-[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexen-1-yl]propan-2-yl]cyclohex-3-en-1-yl]oxymethyl]oxirane has a molecular weight of 348.48 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexen-1-yl]propan-2-yl]cyclohex-3-en-1-yl]oxymethyl]oxirane is sourced from PubChem (CID 87159679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).