2-[[(1E,3Z)-5-[4,4-dimethyl-1-(oxiran-2-yl)hexan-2-yl]oxy-1-ethenylhexa-1,3,5-trienoxy]methyl]oxirane

C21H32O4 — CID 134288144

IUPAC2-[[(1E,3Z)-5-[4,4-dimethyl-1-(oxiran-2-yl)hexan-2-yl]oxy-1-ethenylhexa-1,3,5-trienoxy]methyl]oxirane
SMILESC=C/C(=C\C=C/C(=C)OC(CC1CO1)CC(C)(C)CC)OCC1CO1
InChIInChI=1S/C21H32O4/c1-6-17(22-14-20-15-24-20)10-8-9-16(3)25-18(11-19-13-23-19)12-21(4,5)7-2/h6,8-10,18-20H,1,3,7,11-15H2,2,4-5H3/b9-8-,17-10+
InChIKeyCFEIYEDEGUKVNU-ABHVWSBLSA-N
MW348.48 g/mol
LogP4.54
Rot. Bonds13

About 2-[[(1E,3Z)-5-[4,4-dimethyl-1-(oxiran-2-yl)hexan-2-yl]oxy-1-ethenylhexa-1,3,5-trienoxy]methyl]oxirane

2-[[(1E,3Z)-5-[4,4-dimethyl-1-(oxiran-2-yl)hexan-2-yl]oxy-1-ethenylhexa-1,3,5-trienoxy]methyl]oxirane (PubChem CID 134288144) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 2-[[(1E,3Z)-5-[4,4-dimethyl-1-(oxiran-2-yl)hexan-2-yl]oxy-1-ethenylhexa-1,3,5-trienoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[(1E,3Z)-5-[4,4-dimethyl-1-(oxiran-2-yl)hexan-2-yl]oxy-1-ethenylhexa-1,3,5-trienoxy]methyl]oxirane
PubChem CID134288144
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name2-[[(1E,3Z)-5-[4,4-dimethyl-1-(oxiran-2-yl)hexan-2-yl]oxy-1-ethenylhexa-1,3,5-trienoxy]methyl]oxirane
SMILESC=C/C(=C\C=C/C(=C)OC(CC1CO1)CC(C)(C)CC)OCC1CO1
InChIInChI=1S/C21H32O4/c1-6-17(22-14-20-15-24-20)10-8-9-16(3)25-18(11-19-13-23-19)12-21(4,5)7-2/h6,8-10,18-20H,1,3,7,11-15H2,2,4-5H3/b9-8-,17-10+
InChIKeyCFEIYEDEGUKVNU-ABHVWSBLSA-N
XLogP4.54
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[[(1E,3Z)-5-[4,4-dimethyl-1-(oxiran-2-yl)hexan-2-yl]oxy-1-ethenylhexa-1,3,5-trienoxy]methyl]oxirane with MolForge

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Related Compounds

2-[[(2E,4Z)-6-[4,4-dimethyl-1-(oxiran-2-yl)hexan-2-yl]oxyhepta-2,4,6-trien-2-yl]oxymethyl]oxirane
CID 134288132
2-[[3-[(Z,3E)-3-ethylidene-2,2-dimethyl-6-(oxiran-2-ylmethoxy)hex-4-enyl]cyclohexen-1-yl]oxymethyl]oxirane
CID 146189586

Frequently Asked Questions

What is the IUPAC name of 2-[[(1E,3Z)-5-[4,4-dimethyl-1-(oxiran-2-yl)hexan-2-yl]oxy-1-ethenylhexa-1,3,5-trienoxy]methyl]oxirane?
The IUPAC name of 2-[[(1E,3Z)-5-[4,4-dimethyl-1-(oxiran-2-yl)hexan-2-yl]oxy-1-ethenylhexa-1,3,5-trienoxy]methyl]oxirane (CID 134288144) is 2-[[(1E,3Z)-5-[4,4-dimethyl-1-(oxiran-2-yl)hexan-2-yl]oxy-1-ethenylhexa-1,3,5-trienoxy]methyl]oxirane.
What is the SMILES notation for 2-[[(1E,3Z)-5-[4,4-dimethyl-1-(oxiran-2-yl)hexan-2-yl]oxy-1-ethenylhexa-1,3,5-trienoxy]methyl]oxirane?
The canonical SMILES for 2-[[(1E,3Z)-5-[4,4-dimethyl-1-(oxiran-2-yl)hexan-2-yl]oxy-1-ethenylhexa-1,3,5-trienoxy]methyl]oxirane is C=C/C(=C\C=C/C(=C)OC(CC1CO1)CC(C)(C)CC)OCC1CO1.
What is the InChIKey of 2-[[(1E,3Z)-5-[4,4-dimethyl-1-(oxiran-2-yl)hexan-2-yl]oxy-1-ethenylhexa-1,3,5-trienoxy]methyl]oxirane?
The InChIKey is CFEIYEDEGUKVNU-ABHVWSBLSA-N. The full InChI is InChI=1S/C21H32O4/c1-6-17(22-14-20-15-24-20)10-8-9-16(3)25-18(11-19-13-23-19)12-21(4,5)7-2/h6,8-10,18-20H,1,3,7,11-15H2,2,4-5H3/b9-8-,17-10+.
What are the key properties of 2-[[(1E,3Z)-5-[4,4-dimethyl-1-(oxiran-2-yl)hexan-2-yl]oxy-1-ethenylhexa-1,3,5-trienoxy]methyl]oxirane?
2-[[(1E,3Z)-5-[4,4-dimethyl-1-(oxiran-2-yl)hexan-2-yl]oxy-1-ethenylhexa-1,3,5-trienoxy]methyl]oxirane has a molecular weight of 348.48 g/mol, XLogP of 4.54, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1E,3Z)-5-[4,4-dimethyl-1-(oxiran-2-yl)hexan-2-yl]oxy-1-ethenylhexa-1,3,5-trienoxy]methyl]oxirane is sourced from PubChem (CID 134288144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).