[1,1-di(nonoxy)pentoxy-[[1,1-di(nonoxy)pentoxy-phenylmethoxy]methoxymethoxy]methyl]benzene

C62H110O9 — CID 175164043

IUPAC[1,1-di(nonoxy)pentoxy-[[1,1-di(nonoxy)pentoxy-phenylmethoxy]methoxymethoxy]methyl]benzene
SMILESCCCCCCCCCOC(CCCC)(OCCCCCCCCC)OC(OCOCOC(OC(CCCC)(OCCCCCCCCC)OCCCCCCCCC)c1ccccc1)c1ccccc1
InChIInChI=1S/C62H110O9/c1-7-13-19-23-27-31-41-51-66-61(49-17-11-5,67-52-42-32-28-24-20-14-8-2)70-59(57-45-37-35-38-46-57)64-55-63-56-65-60(58-47-39-36-40-48-58)71-62(50-18-12-6,68-53-43-33-29-25-21-15-9-3)69-54-44-34-30-26-22-16-10-4/h35-40,45-48,59-60H,7-34,41-44,49-56H2,1-6H3
InChIKeyJMZQSJANRTZZMR-UHFFFAOYSA-N
MW999.55 g/mol
LogP19.14
Rot. Bonds54

About [1,1-di(nonoxy)pentoxy-[[1,1-di(nonoxy)pentoxy-phenylmethoxy]methoxymethoxy]methyl]benzene

[1,1-di(nonoxy)pentoxy-[[1,1-di(nonoxy)pentoxy-phenylmethoxy]methoxymethoxy]methyl]benzene (PubChem CID 175164043) has the molecular formula C62H110O9 and a molecular weight of 999.55 g/mol. Its IUPAC name is [1,1-di(nonoxy)pentoxy-[[1,1-di(nonoxy)pentoxy-phenylmethoxy]methoxymethoxy]methyl]benzene.

Molecular Properties

Compound Name[1,1-di(nonoxy)pentoxy-[[1,1-di(nonoxy)pentoxy-phenylmethoxy]methoxymethoxy]methyl]benzene
PubChem CID175164043
Molecular FormulaC62H110O9
Molecular Weight999.55 g/mol
Exact Mass998.81
IUPAC Name[1,1-di(nonoxy)pentoxy-[[1,1-di(nonoxy)pentoxy-phenylmethoxy]methoxymethoxy]methyl]benzene
SMILESCCCCCCCCCOC(CCCC)(OCCCCCCCCC)OC(OCOCOC(OC(CCCC)(OCCCCCCCCC)OCCCCCCCCC)c1ccccc1)c1ccccc1
InChIInChI=1S/C62H110O9/c1-7-13-19-23-27-31-41-51-66-61(49-17-11-5,67-52-42-32-28-24-20-14-8-2)70-59(57-45-37-35-38-46-57)64-55-63-56-65-60(58-47-39-36-40-48-58)71-62(50-18-12-6,68-53-43-33-29-25-21-15-9-3)69-54-44-34-30-26-22-16-10-4/h35-40,45-48,59-60H,7-34,41-44,49-56H2,1-6H3
InChIKeyJMZQSJANRTZZMR-UHFFFAOYSA-N
XLogP19.14
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds54
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.55
LogP ≤ 519.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

didecoxymethylbenzene
CID 150039155
[1,2-diheptoxypent-1-enoxy-[[1,2-diheptoxypent-1-enoxy(phenyl)methoxy]methoxymethoxy]methyl]benzene
CID 175173892
1,1-dibutoxy-1-[1-[1-(1,1-dibutoxypentoxy)propoxymethoxymethoxy]propoxy]pentane
CID 175173883
[1,1-dibutoxypentoxy-[1,1-dibutoxypentoxy(phenylmethoxy)methoxy]methoxy]methylbenzene
CID 175173873
(1,2-dihexoxy-2-phenylethyl)benzene
CID 14092843
1-pentoxyethylbenzene;hydrate
CID 174634303
1-pentoxybutylbenzene
CID 173061669
nonoxy(phenyl)methanol
CID 70405769
1-dodecoxyhexylbenzene
CID 174774790
octadecoxy(phenyl)methanol
CID 141167921
1-heptoxy-1-hexoxy-9-octylperoxy-1-pentoxynonane
CID 141003056
(2-decoxy-1-phenylhexyl)benzene
CID 152570530

Frequently Asked Questions

What is the IUPAC name of [1,1-di(nonoxy)pentoxy-[[1,1-di(nonoxy)pentoxy-phenylmethoxy]methoxymethoxy]methyl]benzene?
The IUPAC name of [1,1-di(nonoxy)pentoxy-[[1,1-di(nonoxy)pentoxy-phenylmethoxy]methoxymethoxy]methyl]benzene (CID 175164043) is [1,1-di(nonoxy)pentoxy-[[1,1-di(nonoxy)pentoxy-phenylmethoxy]methoxymethoxy]methyl]benzene.
What is the SMILES notation for [1,1-di(nonoxy)pentoxy-[[1,1-di(nonoxy)pentoxy-phenylmethoxy]methoxymethoxy]methyl]benzene?
The canonical SMILES for [1,1-di(nonoxy)pentoxy-[[1,1-di(nonoxy)pentoxy-phenylmethoxy]methoxymethoxy]methyl]benzene is CCCCCCCCCOC(CCCC)(OCCCCCCCCC)OC(OCOCOC(OC(CCCC)(OCCCCCCCCC)OCCCCCCCCC)c1ccccc1)c1ccccc1.
What is the InChIKey of [1,1-di(nonoxy)pentoxy-[[1,1-di(nonoxy)pentoxy-phenylmethoxy]methoxymethoxy]methyl]benzene?
The InChIKey is JMZQSJANRTZZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H110O9/c1-7-13-19-23-27-31-41-51-66-61(49-17-11-5,67-52-42-32-28-24-20-14-8-2)70-59(57-45-37-35-38-46-57)64-55-63-56-65-60(58-47-39-36-40-48-58)71-62(50-18-12-6,68-53-43-33-29-25-21-15-9-3)69-54-44-34-30-26-22-16-10-4/h35-40,45-48,59-60H,7-34,41-44,49-56H2,1-6H3.
What are the key properties of [1,1-di(nonoxy)pentoxy-[[1,1-di(nonoxy)pentoxy-phenylmethoxy]methoxymethoxy]methyl]benzene?
[1,1-di(nonoxy)pentoxy-[[1,1-di(nonoxy)pentoxy-phenylmethoxy]methoxymethoxy]methyl]benzene has a molecular weight of 999.55 g/mol, XLogP of 19.14, 54 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-di(nonoxy)pentoxy-[[1,1-di(nonoxy)pentoxy-phenylmethoxy]methoxymethoxy]methyl]benzene is sourced from PubChem (CID 175164043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).