8-(9,10-dihexoxyicos-9-en-8-yloxymethoxymethoxy)-9,10-dihexoxyicos-9-ene

C66H130O7 — CID 175226171

IUPAC8-(9,10-dihexoxyicos-9-en-8-yloxymethoxymethoxy)-9,10-dihexoxyicos-9-ene
SMILESCCCCCCCCCCC(OCCCCCC)=C(OCCCCCC)C(CCCCCCC)OCOCOC(CCCCCCC)C(OCCCCCC)=C(CCCCCCCCCC)OCCCCCC
InChIInChI=1S/C66H130O7/c1-9-17-25-33-35-37-41-45-51-61(68-55-47-29-21-13-5)65(70-57-49-31-23-15-7)63(53-43-39-27-19-11-3)72-59-67-60-73-64(54-44-40-28-20-12-4)66(71-58-50-32-24-16-8)62(69-56-48-30-22-14-6)52-46-42-38-36-34-26-18-10-2/h63-64H,9-60H2,1-8H3
InChIKeyWVMYXWIZBGBKFE-UHFFFAOYSA-N
MW1035.76 g/mol
LogP22.28
Rot. Bonds62

About 8-(9,10-dihexoxyicos-9-en-8-yloxymethoxymethoxy)-9,10-dihexoxyicos-9-ene

8-(9,10-dihexoxyicos-9-en-8-yloxymethoxymethoxy)-9,10-dihexoxyicos-9-ene (PubChem CID 175226171) has the molecular formula C66H130O7 and a molecular weight of 1035.76 g/mol. Its IUPAC name is 8-(9,10-dihexoxyicos-9-en-8-yloxymethoxymethoxy)-9,10-dihexoxyicos-9-ene.

Molecular Properties

Compound Name8-(9,10-dihexoxyicos-9-en-8-yloxymethoxymethoxy)-9,10-dihexoxyicos-9-ene
PubChem CID175226171
Molecular FormulaC66H130O7
Molecular Weight1035.76 g/mol
Exact Mass1034.98
IUPAC Name8-(9,10-dihexoxyicos-9-en-8-yloxymethoxymethoxy)-9,10-dihexoxyicos-9-ene
SMILESCCCCCCCCCCC(OCCCCCC)=C(OCCCCCC)C(CCCCCCC)OCOCOC(CCCCCCC)C(OCCCCCC)=C(CCCCCCCCCC)OCCCCCC
InChIInChI=1S/C66H130O7/c1-9-17-25-33-35-37-41-45-51-61(68-55-47-29-21-13-5)65(70-57-49-31-23-15-7)63(53-43-39-27-19-11-3)72-59-67-60-73-64(54-44-40-28-20-12-4)66(71-58-50-32-24-16-8)62(69-56-48-30-22-14-6)52-46-42-38-36-34-26-18-10-2/h63-64H,9-60H2,1-8H3
InChIKeyWVMYXWIZBGBKFE-UHFFFAOYSA-N
XLogP22.28
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds62
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.76
LogP ≤ 522.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

8-(9,10-dioctoxyicos-9-en-8-yloxymethoxymethoxy)-9,10-dioctoxyicos-9-ene
CID 175225338
6-(7,8-diheptoxyoctadec-7-en-6-yloxymethoxymethoxy)-7,8-diheptoxyoctadec-7-ene
CID 175225279
8-[6,7-di(nonoxy)pentadec-6-en-8-yloxymethoxymethoxy]-6,7-di(nonoxy)pentadec-6-ene
CID 175173843
5-(6,7-diheptoxynonadec-6-en-5-yloxymethoxymethoxy)-6,7-diheptoxynonadec-6-ene
CID 175225981
6-(4,5-dioctoxydodec-4-en-6-yloxymethoxymethoxy)-4,5-dioctoxydodec-4-ene
CID 175166311
4-(5,6-diheptoxyhexadec-5-en-4-yloxymethoxymethoxy)-5,6-diheptoxyhexadec-5-ene
CID 175225984
9-(10,11-dipropoxytricos-10-en-9-yloxymethoxymethoxy)-10,11-dipropoxytricos-10-ene
CID 175225315
3-(4,5-dioctoxyoct-4-en-3-yloxymethoxymethoxy)-4,5-dioctoxyoct-4-ene
CID 175165406
8-(7,8-diethoxytridec-7-en-6-yloxymethoxymethoxy)-6,7-diethoxytridec-6-ene
CID 175165421
6-(7,8-dimethoxyicos-7-en-6-yloxymethoxymethoxy)-7,8-dimethoxyicos-7-ene
CID 175226007
3-(4,5-diethoxypentadec-4-en-3-yloxymethoxymethoxy)-4,5-diethoxypentadec-4-ene
CID 175225349
2-(3,4-dipropoxytetradec-3-en-2-yloxymethoxymethoxy)-3,4-dipropoxytetradec-3-ene
CID 175225387

Frequently Asked Questions

What is the IUPAC name of 8-(9,10-dihexoxyicos-9-en-8-yloxymethoxymethoxy)-9,10-dihexoxyicos-9-ene?
The IUPAC name of 8-(9,10-dihexoxyicos-9-en-8-yloxymethoxymethoxy)-9,10-dihexoxyicos-9-ene (CID 175226171) is 8-(9,10-dihexoxyicos-9-en-8-yloxymethoxymethoxy)-9,10-dihexoxyicos-9-ene.
What is the SMILES notation for 8-(9,10-dihexoxyicos-9-en-8-yloxymethoxymethoxy)-9,10-dihexoxyicos-9-ene?
The canonical SMILES for 8-(9,10-dihexoxyicos-9-en-8-yloxymethoxymethoxy)-9,10-dihexoxyicos-9-ene is CCCCCCCCCCC(OCCCCCC)=C(OCCCCCC)C(CCCCCCC)OCOCOC(CCCCCCC)C(OCCCCCC)=C(CCCCCCCCCC)OCCCCCC.
What is the InChIKey of 8-(9,10-dihexoxyicos-9-en-8-yloxymethoxymethoxy)-9,10-dihexoxyicos-9-ene?
The InChIKey is WVMYXWIZBGBKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H130O7/c1-9-17-25-33-35-37-41-45-51-61(68-55-47-29-21-13-5)65(70-57-49-31-23-15-7)63(53-43-39-27-19-11-3)72-59-67-60-73-64(54-44-40-28-20-12-4)66(71-58-50-32-24-16-8)62(69-56-48-30-22-14-6)52-46-42-38-36-34-26-18-10-2/h63-64H,9-60H2,1-8H3.
What are the key properties of 8-(9,10-dihexoxyicos-9-en-8-yloxymethoxymethoxy)-9,10-dihexoxyicos-9-ene?
8-(9,10-dihexoxyicos-9-en-8-yloxymethoxymethoxy)-9,10-dihexoxyicos-9-ene has a molecular weight of 1035.76 g/mol, XLogP of 22.28, 62 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(9,10-dihexoxyicos-9-en-8-yloxymethoxymethoxy)-9,10-dihexoxyicos-9-ene is sourced from PubChem (CID 175226171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).