6-(7,8-dimethoxyicos-7-en-6-yloxymethoxymethoxy)-7,8-dimethoxyicos-7-ene

C46H90O7 — CID 175226007

IUPAC6-(7,8-dimethoxyicos-7-en-6-yloxymethoxymethoxy)-7,8-dimethoxyicos-7-ene
SMILESCCCCCCCCCCCCC(OC)=C(OC)C(CCCCC)OCOCOC(CCCCC)C(OC)=C(CCCCCCCCCCCC)OC
InChIInChI=1S/C46H90O7/c1-9-13-17-19-21-23-25-27-29-33-35-41(47-5)45(49-7)43(37-31-15-11-3)52-39-51-40-53-44(38-32-16-12-4)46(50-8)42(48-6)36-34-30-28-26-24-22-20-18-14-10-2/h43-44H,9-40H2,1-8H3
InChIKeyWWNBZDMEJXJPJN-UHFFFAOYSA-N
MW755.22 g/mol
LogP14.48
Rot. Bonds42

About 6-(7,8-dimethoxyicos-7-en-6-yloxymethoxymethoxy)-7,8-dimethoxyicos-7-ene

6-(7,8-dimethoxyicos-7-en-6-yloxymethoxymethoxy)-7,8-dimethoxyicos-7-ene (PubChem CID 175226007) has the molecular formula C46H90O7 and a molecular weight of 755.22 g/mol. Its IUPAC name is 6-(7,8-dimethoxyicos-7-en-6-yloxymethoxymethoxy)-7,8-dimethoxyicos-7-ene.

Molecular Properties

Compound Name6-(7,8-dimethoxyicos-7-en-6-yloxymethoxymethoxy)-7,8-dimethoxyicos-7-ene
PubChem CID175226007
Molecular FormulaC46H90O7
Molecular Weight755.22 g/mol
Exact Mass754.67
IUPAC Name6-(7,8-dimethoxyicos-7-en-6-yloxymethoxymethoxy)-7,8-dimethoxyicos-7-ene
SMILESCCCCCCCCCCCCC(OC)=C(OC)C(CCCCC)OCOCOC(CCCCC)C(OC)=C(CCCCCCCCCCCC)OC
InChIInChI=1S/C46H90O7/c1-9-13-17-19-21-23-25-27-29-33-35-41(47-5)45(49-7)43(37-31-15-11-3)52-39-51-40-53-44(38-32-16-12-4)46(50-8)42(48-6)36-34-30-28-26-24-22-20-18-14-10-2/h43-44H,9-40H2,1-8H3
InChIKeyWWNBZDMEJXJPJN-UHFFFAOYSA-N
XLogP14.48
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds42
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.22
LogP ≤ 514.48
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-dihexoxyicos-9-en-8-yloxymethoxymethoxy)-9,10-dihexoxyicos-9-ene
CID 175226171
8-(9,10-dioctoxyicos-9-en-8-yloxymethoxymethoxy)-9,10-dioctoxyicos-9-ene
CID 175225338
9-(10,11-dipropoxytricos-10-en-9-yloxymethoxymethoxy)-10,11-dipropoxytricos-10-ene
CID 175225315
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
8-(7,8-diethoxytridec-7-en-6-yloxymethoxymethoxy)-6,7-diethoxytridec-6-ene
CID 175165421
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
[1-[(2,3-dimethoxy-1-phenylpentadec-2-enoxy)methoxymethoxy]-2,3-dimethoxypentadec-2-enyl]benzene
CID 175225285
3-(4,5-diethoxypentadec-4-en-3-yloxymethoxymethoxy)-4,5-diethoxypentadec-4-ene
CID 175225349
1,2,3-trimethoxy-1-(1,2,3-trimethoxynonadec-2-enoxy)nonadec-2-ene
CID 175226304
1-(2,3-dimethoxy-1-nonoxytridec-2-enoxy)-2,3-dimethoxy-1-nonoxytridec-2-ene
CID 175225179

Frequently Asked Questions

What is the IUPAC name of 6-(7,8-dimethoxyicos-7-en-6-yloxymethoxymethoxy)-7,8-dimethoxyicos-7-ene?
The IUPAC name of 6-(7,8-dimethoxyicos-7-en-6-yloxymethoxymethoxy)-7,8-dimethoxyicos-7-ene (CID 175226007) is 6-(7,8-dimethoxyicos-7-en-6-yloxymethoxymethoxy)-7,8-dimethoxyicos-7-ene.
What is the SMILES notation for 6-(7,8-dimethoxyicos-7-en-6-yloxymethoxymethoxy)-7,8-dimethoxyicos-7-ene?
The canonical SMILES for 6-(7,8-dimethoxyicos-7-en-6-yloxymethoxymethoxy)-7,8-dimethoxyicos-7-ene is CCCCCCCCCCCCC(OC)=C(OC)C(CCCCC)OCOCOC(CCCCC)C(OC)=C(CCCCCCCCCCCC)OC.
What is the InChIKey of 6-(7,8-dimethoxyicos-7-en-6-yloxymethoxymethoxy)-7,8-dimethoxyicos-7-ene?
The InChIKey is WWNBZDMEJXJPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H90O7/c1-9-13-17-19-21-23-25-27-29-33-35-41(47-5)45(49-7)43(37-31-15-11-3)52-39-51-40-53-44(38-32-16-12-4)46(50-8)42(48-6)36-34-30-28-26-24-22-20-18-14-10-2/h43-44H,9-40H2,1-8H3.
What are the key properties of 6-(7,8-dimethoxyicos-7-en-6-yloxymethoxymethoxy)-7,8-dimethoxyicos-7-ene?
6-(7,8-dimethoxyicos-7-en-6-yloxymethoxymethoxy)-7,8-dimethoxyicos-7-ene has a molecular weight of 755.22 g/mol, XLogP of 14.48, 42 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7,8-dimethoxyicos-7-en-6-yloxymethoxymethoxy)-7,8-dimethoxyicos-7-ene is sourced from PubChem (CID 175226007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).