2-[3-[4-[5-methyl-3-[4-[3-(oxan-2-yloxy)propoxy]cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]oxypropoxy]oxane

C35H50O6 — CID 91044513

IUPAC2-[3-[4-[5-methyl-3-[4-[3-(oxan-2-yloxy)propoxy]cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]oxypropoxy]oxane
SMILESCC1=CC(C2=CCC(OCCCOC3CCCCO3)C=C2)=CC(C2C=CC(OCCCOC3CCCCO3)=CC2)C1
InChIInChI=1S/C35H50O6/c1-27-24-30(28-10-14-32(15-11-28)36-20-6-22-40-34-8-2-4-18-38-34)26-31(25-27)29-12-16-33(17-13-29)37-21-7-23-41-35-9-3-5-19-39-35/h10-12,14,16-17,24,26,29,31-32,34-35H,2-9,13,15,18-23,25H2,1H3
InChIKeyDWTMVKGCGWNIPU-UHFFFAOYSA-N
MW566.78 g/mol
LogP7.49
Rot. Bonds14

About 2-[3-[4-[5-methyl-3-[4-[3-(oxan-2-yloxy)propoxy]cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]oxypropoxy]oxane

2-[3-[4-[5-methyl-3-[4-[3-(oxan-2-yloxy)propoxy]cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]oxypropoxy]oxane (PubChem CID 91044513) has the molecular formula C35H50O6 and a molecular weight of 566.78 g/mol. Its IUPAC name is 2-[3-[4-[5-methyl-3-[4-[3-(oxan-2-yloxy)propoxy]cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]oxypropoxy]oxane.

Molecular Properties

Compound Name2-[3-[4-[5-methyl-3-[4-[3-(oxan-2-yloxy)propoxy]cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]oxypropoxy]oxane
PubChem CID91044513
Molecular FormulaC35H50O6
Molecular Weight566.78 g/mol
Exact Mass566.36
IUPAC Name2-[3-[4-[5-methyl-3-[4-[3-(oxan-2-yloxy)propoxy]cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]oxypropoxy]oxane
SMILESCC1=CC(C2=CCC(OCCCOC3CCCCO3)C=C2)=CC(C2C=CC(OCCCOC3CCCCO3)=CC2)C1
InChIInChI=1S/C35H50O6/c1-27-24-30(28-10-14-32(15-11-28)36-20-6-22-40-34-8-2-4-18-38-34)26-31(25-27)29-12-16-33(17-13-29)37-21-7-23-41-35-9-3-5-19-39-35/h10-12,14,16-17,24,26,29,31-32,34-35H,2-9,13,15,18-23,25H2,1H3
InChIKeyDWTMVKGCGWNIPU-UHFFFAOYSA-N
XLogP7.49
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.78
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[3-[4-[5-methyl-3-[4-[3-(oxan-2-yloxy)propoxy]cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]oxypropoxy]oxane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[5-methyl-3-[4-[3-(oxan-2-yloxy)propoxy]cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]oxypropoxy]oxane?
The IUPAC name of 2-[3-[4-[5-methyl-3-[4-[3-(oxan-2-yloxy)propoxy]cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]oxypropoxy]oxane (CID 91044513) is 2-[3-[4-[5-methyl-3-[4-[3-(oxan-2-yloxy)propoxy]cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]oxypropoxy]oxane.
What is the SMILES notation for 2-[3-[4-[5-methyl-3-[4-[3-(oxan-2-yloxy)propoxy]cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]oxypropoxy]oxane?
The canonical SMILES for 2-[3-[4-[5-methyl-3-[4-[3-(oxan-2-yloxy)propoxy]cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]oxypropoxy]oxane is CC1=CC(C2=CCC(OCCCOC3CCCCO3)C=C2)=CC(C2C=CC(OCCCOC3CCCCO3)=CC2)C1.
What is the InChIKey of 2-[3-[4-[5-methyl-3-[4-[3-(oxan-2-yloxy)propoxy]cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]oxypropoxy]oxane?
The InChIKey is DWTMVKGCGWNIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50O6/c1-27-24-30(28-10-14-32(15-11-28)36-20-6-22-40-34-8-2-4-18-38-34)26-31(25-27)29-12-16-33(17-13-29)37-21-7-23-41-35-9-3-5-19-39-35/h10-12,14,16-17,24,26,29,31-32,34-35H,2-9,13,15,18-23,25H2,1H3.
What are the key properties of 2-[3-[4-[5-methyl-3-[4-[3-(oxan-2-yloxy)propoxy]cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]oxypropoxy]oxane?
2-[3-[4-[5-methyl-3-[4-[3-(oxan-2-yloxy)propoxy]cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]oxypropoxy]oxane has a molecular weight of 566.78 g/mol, XLogP of 7.49, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[5-methyl-3-[4-[3-(oxan-2-yloxy)propoxy]cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]oxypropoxy]oxane is sourced from PubChem (CID 91044513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).