3-(4,5-dioctoxyoct-4-en-3-yloxymethoxymethoxy)-4,5-dioctoxyoct-4-ene

C50H98O7 — CID 175165406

IUPAC3-(4,5-dioctoxyoct-4-en-3-yloxymethoxymethoxy)-4,5-dioctoxyoct-4-ene
SMILESCCCCCCCCOC(CCC)=C(OCCCCCCCC)C(CC)OCOCOC(CC)C(OCCCCCCCC)=C(CCC)OCCCCCCCC
InChIInChI=1S/C50H98O7/c1-9-17-21-25-29-33-39-52-47(37-13-5)49(54-41-35-31-27-23-19-11-3)45(15-7)56-43-51-44-57-46(16-8)50(55-42-36-32-28-24-20-12-4)48(38-14-6)53-40-34-30-26-22-18-10-2/h45-46H,9-44H2,1-8H3
InChIKeyZWTYTKVTBNGHEN-UHFFFAOYSA-N
MW811.33 g/mol
LogP16.04
Rot. Bonds46

About 3-(4,5-dioctoxyoct-4-en-3-yloxymethoxymethoxy)-4,5-dioctoxyoct-4-ene

3-(4,5-dioctoxyoct-4-en-3-yloxymethoxymethoxy)-4,5-dioctoxyoct-4-ene (PubChem CID 175165406) has the molecular formula C50H98O7 and a molecular weight of 811.33 g/mol. Its IUPAC name is 3-(4,5-dioctoxyoct-4-en-3-yloxymethoxymethoxy)-4,5-dioctoxyoct-4-ene.

Molecular Properties

Compound Name3-(4,5-dioctoxyoct-4-en-3-yloxymethoxymethoxy)-4,5-dioctoxyoct-4-ene
PubChem CID175165406
Molecular FormulaC50H98O7
Molecular Weight811.33 g/mol
Exact Mass810.73
IUPAC Name3-(4,5-dioctoxyoct-4-en-3-yloxymethoxymethoxy)-4,5-dioctoxyoct-4-ene
SMILESCCCCCCCCOC(CCC)=C(OCCCCCCCC)C(CC)OCOCOC(CC)C(OCCCCCCCC)=C(CCC)OCCCCCCCC
InChIInChI=1S/C50H98O7/c1-9-17-21-25-29-33-39-52-47(37-13-5)49(54-41-35-31-27-23-19-11-3)45(15-7)56-43-51-44-57-46(16-8)50(55-42-36-32-28-24-20-12-4)48(38-14-6)53-40-34-30-26-22-18-10-2/h45-46H,9-44H2,1-8H3
InChIKeyZWTYTKVTBNGHEN-UHFFFAOYSA-N
XLogP16.04
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds46
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.33
LogP ≤ 516.04
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

6-(4,5-dioctoxydodec-4-en-6-yloxymethoxymethoxy)-4,5-dioctoxydodec-4-ene
CID 175166311
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
4-(5,6-diheptoxyhexadec-5-en-4-yloxymethoxymethoxy)-5,6-diheptoxyhexadec-5-ene
CID 175225984
5-(6,7-diheptoxynonadec-6-en-5-yloxymethoxymethoxy)-6,7-diheptoxynonadec-6-ene
CID 175225981
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
3-(4,5-diethoxypentadec-4-en-3-yloxymethoxymethoxy)-4,5-diethoxypentadec-4-ene
CID 175225349
9-(10,11-dipropoxytricos-10-en-9-yloxymethoxymethoxy)-10,11-dipropoxytricos-10-ene
CID 175225315
2-(3,4-dipropoxytetradec-3-en-2-yloxymethoxymethoxy)-3,4-dipropoxytetradec-3-ene
CID 175225387
8-(7,8-diethoxytridec-7-en-6-yloxymethoxymethoxy)-6,7-diethoxytridec-6-ene
CID 175165421
1-[1-(heptoxymethoxy)-1-nonoxypent-1-en-2-yl]oxynonane
CID 166757935

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dioctoxyoct-4-en-3-yloxymethoxymethoxy)-4,5-dioctoxyoct-4-ene?
The IUPAC name of 3-(4,5-dioctoxyoct-4-en-3-yloxymethoxymethoxy)-4,5-dioctoxyoct-4-ene (CID 175165406) is 3-(4,5-dioctoxyoct-4-en-3-yloxymethoxymethoxy)-4,5-dioctoxyoct-4-ene.
What is the SMILES notation for 3-(4,5-dioctoxyoct-4-en-3-yloxymethoxymethoxy)-4,5-dioctoxyoct-4-ene?
The canonical SMILES for 3-(4,5-dioctoxyoct-4-en-3-yloxymethoxymethoxy)-4,5-dioctoxyoct-4-ene is CCCCCCCCOC(CCC)=C(OCCCCCCCC)C(CC)OCOCOC(CC)C(OCCCCCCCC)=C(CCC)OCCCCCCCC.
What is the InChIKey of 3-(4,5-dioctoxyoct-4-en-3-yloxymethoxymethoxy)-4,5-dioctoxyoct-4-ene?
The InChIKey is ZWTYTKVTBNGHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H98O7/c1-9-17-21-25-29-33-39-52-47(37-13-5)49(54-41-35-31-27-23-19-11-3)45(15-7)56-43-51-44-57-46(16-8)50(55-42-36-32-28-24-20-12-4)48(38-14-6)53-40-34-30-26-22-18-10-2/h45-46H,9-44H2,1-8H3.
What are the key properties of 3-(4,5-dioctoxyoct-4-en-3-yloxymethoxymethoxy)-4,5-dioctoxyoct-4-ene?
3-(4,5-dioctoxyoct-4-en-3-yloxymethoxymethoxy)-4,5-dioctoxyoct-4-ene has a molecular weight of 811.33 g/mol, XLogP of 16.04, 46 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dioctoxyoct-4-en-3-yloxymethoxymethoxy)-4,5-dioctoxyoct-4-ene is sourced from PubChem (CID 175165406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).