2-[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexa-1,3-dien-1-yl]propan-2-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxirane

C21H28O4 — CID 145238127

IUPAC2-[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexa-1,3-dien-1-yl]propan-2-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxirane
SMILESCC(C)(C1=CC=C(OCC2CO2)CC1)C1=CC=C(OCC2CO2)CC1
InChIInChI=1S/C21H28O4/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/h3,5,7,9,19-20H,4,6,8,10-14H2,1-2H3
InChIKeyRIMFTBGEUSIIRY-UHFFFAOYSA-N
MW344.45 g/mol
LogP4.05
Rot. Bonds8

About 2-[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexa-1,3-dien-1-yl]propan-2-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxirane

2-[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexa-1,3-dien-1-yl]propan-2-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxirane (PubChem CID 145238127) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is 2-[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexa-1,3-dien-1-yl]propan-2-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxirane.

Molecular Properties

Compound Name2-[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexa-1,3-dien-1-yl]propan-2-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxirane
PubChem CID145238127
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name2-[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexa-1,3-dien-1-yl]propan-2-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxirane
SMILESCC(C)(C1=CC=C(OCC2CO2)CC1)C1=CC=C(OCC2CO2)CC1
InChIInChI=1S/C21H28O4/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/h3,5,7,9,19-20H,4,6,8,10-14H2,1-2H3
InChIKeyRIMFTBGEUSIIRY-UHFFFAOYSA-N
XLogP4.05
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexa-1,3-dien-1-yl]propan-2-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxirane with MolForge

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Related Compounds

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-[6-methyl-4-(oxiran-2-ylmethoxy)cyclohepta-1,3,6-trien-1-yl]propan-2-yl]phenoxy]methyl]oxirane
CID 118588060
2-[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexen-1-yl]propan-2-yl]cyclohex-3-en-1-yl]oxymethyl]oxirane
CID 87159679
2-[[4-[1,1-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]ethyl]phenoxy]methyl]oxirane
CID 90352627
2-(oxiran-2-ylmethoxymethyl)oxirane;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
CID 18780787
2-[[4-[2-[3,5-diethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-diethylphenoxy]methyl]oxirane
CID 87442552
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
CID 161041775
4-[2-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenol
CID 88996492
2-[[4-(2,2,4,4-tetramethylpentan-3-yl)phenoxy]methyl]oxirane
CID 123506072
2-[[2,5-bis(2-methylbutan-2-yl)-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 139814458
2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenyl]propan-2-yl]-2,6-dimethylphenoxy]methyl]oxirane
CID 22168382

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexa-1,3-dien-1-yl]propan-2-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxirane?
The IUPAC name of 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) is 2-[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexa-1,3-dien-1-yl]propan-2-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxirane.
What is the SMILES notation for 2-[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexa-1,3-dien-1-yl]propan-2-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxirane?
The canonical SMILES for 2-[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexa-1,3-dien-1-yl]propan-2-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxirane is CC(C)(C1=CC=C(OCC2CO2)CC1)C1=CC=C(OCC2CO2)CC1.
What is the InChIKey of 2-[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexa-1,3-dien-1-yl]propan-2-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxirane?
The InChIKey is RIMFTBGEUSIIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O4/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/h3,5,7,9,19-20H,4,6,8,10-14H2,1-2H3.
What are the key properties of 2-[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexa-1,3-dien-1-yl]propan-2-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxirane?
2-[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexa-1,3-dien-1-yl]propan-2-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxirane has a molecular weight of 344.45 g/mol, XLogP of 4.05, 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)cyclohexa-1,3-dien-1-yl]propan-2-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxirane is sourced from PubChem (CID 145238127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).