[3,4-bis[(Z)-octadec-9-enoxy]butoxy-diphenylmethyl]benzene

C59H92O3 — CID 100961937

IUPAC[3,4-bis[(Z)-octadec-9-enoxy]butoxy-diphenylmethyl]benzene
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C59H92O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42-51-60-54-58(61-52-43-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)50-53-62-59(55-44-36-33-37-45-55,56-46-38-34-39-47-56)57-48-40-35-41-49-57/h17-20,33-41,44-49,58H,3-16,21-32,42-43,50-54H2,1-2H3/b19-17-,20-18-
InChIKeyUAKDJHUMHKTJKE-CLFAGFIQSA-N
MW849.38 g/mol
LogP17.86
Rot. Bonds42

About [3,4-bis[(Z)-octadec-9-enoxy]butoxy-diphenylmethyl]benzene

[3,4-bis[(Z)-octadec-9-enoxy]butoxy-diphenylmethyl]benzene (PubChem CID 100961937) has the molecular formula C59H92O3 and a molecular weight of 849.38 g/mol. Its IUPAC name is [3,4-bis[(Z)-octadec-9-enoxy]butoxy-diphenylmethyl]benzene.

Molecular Properties

Compound Name[3,4-bis[(Z)-octadec-9-enoxy]butoxy-diphenylmethyl]benzene
PubChem CID100961937
Molecular FormulaC59H92O3
Molecular Weight849.38 g/mol
Exact Mass848.70
IUPAC Name[3,4-bis[(Z)-octadec-9-enoxy]butoxy-diphenylmethyl]benzene
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C59H92O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42-51-60-54-58(61-52-43-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)50-53-62-59(55-44-36-33-37-45-55,56-46-38-34-39-47-56)57-48-40-35-41-49-57/h17-20,33-41,44-49,58H,3-16,21-32,42-43,50-54H2,1-2H3/b19-17-,20-18-
InChIKeyUAKDJHUMHKTJKE-CLFAGFIQSA-N
XLogP17.86
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds42
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.38
LogP ≤ 517.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 68663211
[[(2R)-3-hexadecoxy-2-hex-3-enoxypropoxy]-diphenylmethyl]benzene
CID 67327525
N,N-dimethyl-2-octadeca-9,12-dienoxy-3-trityloxypropan-1-amine
CID 76749824
[[(5R,8Z,11Z,14Z)-5-(methoxymethoxy)icosa-8,11,14-trienoxy]-diphenylmethyl]benzene
CID 11039245
1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(Z)-docos-13-enoxy]propan-2-ol
CID 118667697
[(3-octadecoxy-2-phenoxypropoxy)-diphenylmethyl]benzene
CID 154476961
2,3-bis(octadeca-9,12-dienoxy)propylsulfanylmethylbenzene
CID 123936559
(2R)-1-octoxy-3-trityloxypropan-2-ol
CID 67230477
1-tetradecoxy-3-trityloxypropan-2-ol
CID 12896847
(2R)-1-icosoxy-3-trityloxypropan-2-ol
CID 67327008
(E)-1-[bis(4-methoxyphenyl)-phenylmethoxy]icos-11-en-3-ol
CID 68745223
bis[(Z)-octadec-9-enoxy]-phenylmethanol
CID 87219212

Frequently Asked Questions

What is the IUPAC name of [3,4-bis[(Z)-octadec-9-enoxy]butoxy-diphenylmethyl]benzene?
The IUPAC name of [3,4-bis[(Z)-octadec-9-enoxy]butoxy-diphenylmethyl]benzene (CID 100961937) is [3,4-bis[(Z)-octadec-9-enoxy]butoxy-diphenylmethyl]benzene.
What is the SMILES notation for [3,4-bis[(Z)-octadec-9-enoxy]butoxy-diphenylmethyl]benzene?
The canonical SMILES for [3,4-bis[(Z)-octadec-9-enoxy]butoxy-diphenylmethyl]benzene is CCCCCCCC/C=C\CCCCCCCCOCC(CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)OCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [3,4-bis[(Z)-octadec-9-enoxy]butoxy-diphenylmethyl]benzene?
The InChIKey is UAKDJHUMHKTJKE-CLFAGFIQSA-N. The full InChI is InChI=1S/C59H92O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42-51-60-54-58(61-52-43-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)50-53-62-59(55-44-36-33-37-45-55,56-46-38-34-39-47-56)57-48-40-35-41-49-57/h17-20,33-41,44-49,58H,3-16,21-32,42-43,50-54H2,1-2H3/b19-17-,20-18-.
What are the key properties of [3,4-bis[(Z)-octadec-9-enoxy]butoxy-diphenylmethyl]benzene?
[3,4-bis[(Z)-octadec-9-enoxy]butoxy-diphenylmethyl]benzene has a molecular weight of 849.38 g/mol, XLogP of 17.86, 42 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-bis[(Z)-octadec-9-enoxy]butoxy-diphenylmethyl]benzene is sourced from PubChem (CID 100961937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).