[1-[15,15-di(nonoxy)-1-phenylmethoxypentadec-2-enoxy]-15,15-di(nonoxy)pentadec-2-enoxy]methylbenzene

C80H142O7 — CID 163287709

IUPAC[1-[15,15-di(nonoxy)-1-phenylmethoxypentadec-2-enoxy]-15,15-di(nonoxy)pentadec-2-enoxy]methylbenzene
SMILESCCCCCCCCCOC(CCCCCCCCCCCC=CC(OCc1ccccc1)OC(C=CCCCCCCCCCCCC(OCCCCCCCCC)OCCCCCCCCC)OCc1ccccc1)OCCCCCCCCC
InChIInChI=1S/C80H142O7/c1-5-9-13-17-35-43-57-69-81-77(82-70-58-44-36-18-14-10-6-2)65-53-39-31-27-23-21-25-29-33-41-55-67-79(85-73-75-61-49-47-50-62-75)87-80(86-74-76-63-51-48-52-64-76)68-56-42-34-30-26-22-24-28-32-40-54-66-78(83-71-59-45-37-19-15-11-7-3)84-72-60-46-38-20-16-12-8-4/h47-52,55-56,61-64,67-68,77-80H,5-46,53-54,57-60,65-66,69-74H2,1-4H3
InChIKeyVGVNKKVKARHHCY-UHFFFAOYSA-N
MW1216.01 g/mol
LogP25.50
Rot. Bonds70

About [1-[15,15-di(nonoxy)-1-phenylmethoxypentadec-2-enoxy]-15,15-di(nonoxy)pentadec-2-enoxy]methylbenzene

[1-[15,15-di(nonoxy)-1-phenylmethoxypentadec-2-enoxy]-15,15-di(nonoxy)pentadec-2-enoxy]methylbenzene (PubChem CID 163287709) has the molecular formula C80H142O7 and a molecular weight of 1216.01 g/mol. Its IUPAC name is [1-[15,15-di(nonoxy)-1-phenylmethoxypentadec-2-enoxy]-15,15-di(nonoxy)pentadec-2-enoxy]methylbenzene.

Molecular Properties

Compound Name[1-[15,15-di(nonoxy)-1-phenylmethoxypentadec-2-enoxy]-15,15-di(nonoxy)pentadec-2-enoxy]methylbenzene
PubChem CID163287709
Molecular FormulaC80H142O7
Molecular Weight1216.01 g/mol
Exact Mass1215.08
IUPAC Name[1-[15,15-di(nonoxy)-1-phenylmethoxypentadec-2-enoxy]-15,15-di(nonoxy)pentadec-2-enoxy]methylbenzene
SMILESCCCCCCCCCOC(CCCCCCCCCCCC=CC(OCc1ccccc1)OC(C=CCCCCCCCCCCCC(OCCCCCCCCC)OCCCCCCCCC)OCc1ccccc1)OCCCCCCCCC
InChIInChI=1S/C80H142O7/c1-5-9-13-17-35-43-57-69-81-77(82-70-58-44-36-18-14-10-6-2)65-53-39-31-27-23-21-25-29-33-41-55-67-79(85-73-75-61-49-47-50-62-75)87-80(86-74-76-63-51-48-52-64-76)68-56-42-34-30-26-22-24-28-32-40-54-66-78(83-71-59-45-37-19-15-11-7-3)84-72-60-46-38-20-16-12-8-4/h47-52,55-56,61-64,67-68,77-80H,5-46,53-54,57-60,65-66,69-74H2,1-4H3
InChIKeyVGVNKKVKARHHCY-UHFFFAOYSA-N
XLogP25.50
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds70
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001216.01
LogP ≤ 525.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-(1-phenylmethoxy-8,8-dipropoxyoct-2-enoxy)-8,8-dipropoxyoct-2-enoxy]methylbenzene
CID 162350648
[1-(13,13-dimethoxy-1-phenylmethoxytridec-2-enoxy)-13,13-dimethoxytridec-2-enoxy]methylbenzene
CID 163287823
1-[8-[8,8-di(nonoxy)-1-pentoxyoct-2-enoxy]-1-nonoxy-8-pentoxyoct-6-enoxy]nonane
CID 162350401
1-decoxy-1-(1-decoxy-13,13-dipentoxytridec-2-enoxy)-13,13-dipentoxytridec-2-ene
CID 163287830
1-(15,15-dihexoxy-1-pentoxypentadec-2-enoxy)-15,15-dihexoxy-1-pentoxypentadec-2-ene
CID 163287619
1-(13,13-diheptoxy-1-pentoxytridec-2-enoxy)-13,13-diheptoxy-1-pentoxytridec-2-ene
CID 163287822
1-hexoxy-1-[1-hexoxy-15,15-di(nonoxy)pentadec-2-enoxy]-15,15-di(nonoxy)pentadec-2-ene
CID 163287991
1-(15,15-dioctoxy-1-pentoxypentadec-2-enoxy)-15,15-dioctoxy-1-pentoxypentadec-2-ene
CID 163287987
13,13-dibutoxy-1-(13,13-dibutoxy-1-nonoxytridec-2-enoxy)-1-nonoxytridec-2-ene
CID 163287819
1-(13,13-dioctoxy-1-propoxytridec-2-enoxy)-13,13-dioctoxy-1-propoxytridec-2-ene
CID 163287978
1-ethoxy-1-(1-ethoxy-8,8-dihexoxyoct-2-enoxy)-8,8-dihexoxyoct-2-ene
CID 162350665
7,7-didecoxyhept-1-enoxymethoxymethylbenzene
CID 162392443

Frequently Asked Questions

What is the IUPAC name of [1-[15,15-di(nonoxy)-1-phenylmethoxypentadec-2-enoxy]-15,15-di(nonoxy)pentadec-2-enoxy]methylbenzene?
The IUPAC name of [1-[15,15-di(nonoxy)-1-phenylmethoxypentadec-2-enoxy]-15,15-di(nonoxy)pentadec-2-enoxy]methylbenzene (CID 163287709) is [1-[15,15-di(nonoxy)-1-phenylmethoxypentadec-2-enoxy]-15,15-di(nonoxy)pentadec-2-enoxy]methylbenzene.
What is the SMILES notation for [1-[15,15-di(nonoxy)-1-phenylmethoxypentadec-2-enoxy]-15,15-di(nonoxy)pentadec-2-enoxy]methylbenzene?
The canonical SMILES for [1-[15,15-di(nonoxy)-1-phenylmethoxypentadec-2-enoxy]-15,15-di(nonoxy)pentadec-2-enoxy]methylbenzene is CCCCCCCCCOC(CCCCCCCCCCCC=CC(OCc1ccccc1)OC(C=CCCCCCCCCCCCC(OCCCCCCCCC)OCCCCCCCCC)OCc1ccccc1)OCCCCCCCCC.
What is the InChIKey of [1-[15,15-di(nonoxy)-1-phenylmethoxypentadec-2-enoxy]-15,15-di(nonoxy)pentadec-2-enoxy]methylbenzene?
The InChIKey is VGVNKKVKARHHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H142O7/c1-5-9-13-17-35-43-57-69-81-77(82-70-58-44-36-18-14-10-6-2)65-53-39-31-27-23-21-25-29-33-41-55-67-79(85-73-75-61-49-47-50-62-75)87-80(86-74-76-63-51-48-52-64-76)68-56-42-34-30-26-22-24-28-32-40-54-66-78(83-71-59-45-37-19-15-11-7-3)84-72-60-46-38-20-16-12-8-4/h47-52,55-56,61-64,67-68,77-80H,5-46,53-54,57-60,65-66,69-74H2,1-4H3.
What are the key properties of [1-[15,15-di(nonoxy)-1-phenylmethoxypentadec-2-enoxy]-15,15-di(nonoxy)pentadec-2-enoxy]methylbenzene?
[1-[15,15-di(nonoxy)-1-phenylmethoxypentadec-2-enoxy]-15,15-di(nonoxy)pentadec-2-enoxy]methylbenzene has a molecular weight of 1216.01 g/mol, XLogP of 25.50, 70 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[15,15-di(nonoxy)-1-phenylmethoxypentadec-2-enoxy]-15,15-di(nonoxy)pentadec-2-enoxy]methylbenzene is sourced from PubChem (CID 163287709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).