6-(4,5-dioctoxydodec-4-en-6-yloxymethoxymethoxy)-4,5-dioctoxydodec-4-ene

C58H114O7 — CID 175166311

IUPAC6-(4,5-dioctoxydodec-4-en-6-yloxymethoxymethoxy)-4,5-dioctoxydodec-4-ene
SMILESCCCCCCCCOC(CCC)=C(OCCCCCCCC)C(CCCCCC)OCOCOC(CCCCCC)C(OCCCCCCCC)=C(CCC)OCCCCCCCC
InChIInChI=1S/C58H114O7/c1-9-17-23-29-33-39-47-60-53(43-15-7)57(62-49-41-35-31-25-19-11-3)55(45-37-27-21-13-5)64-51-59-52-65-56(46-38-28-22-14-6)58(63-50-42-36-32-26-20-12-4)54(44-16-8)61-48-40-34-30-24-18-10-2/h55-56H,9-52H2,1-8H3
InChIKeySVVOFLGCRKMGIK-UHFFFAOYSA-N
MW923.54 g/mol
LogP19.16
Rot. Bonds54

About 6-(4,5-dioctoxydodec-4-en-6-yloxymethoxymethoxy)-4,5-dioctoxydodec-4-ene

6-(4,5-dioctoxydodec-4-en-6-yloxymethoxymethoxy)-4,5-dioctoxydodec-4-ene (PubChem CID 175166311) has the molecular formula C58H114O7 and a molecular weight of 923.54 g/mol. Its IUPAC name is 6-(4,5-dioctoxydodec-4-en-6-yloxymethoxymethoxy)-4,5-dioctoxydodec-4-ene.

Molecular Properties

Compound Name6-(4,5-dioctoxydodec-4-en-6-yloxymethoxymethoxy)-4,5-dioctoxydodec-4-ene
PubChem CID175166311
Molecular FormulaC58H114O7
Molecular Weight923.54 g/mol
Exact Mass922.86
IUPAC Name6-(4,5-dioctoxydodec-4-en-6-yloxymethoxymethoxy)-4,5-dioctoxydodec-4-ene
SMILESCCCCCCCCOC(CCC)=C(OCCCCCCCC)C(CCCCCC)OCOCOC(CCCCCC)C(OCCCCCCCC)=C(CCC)OCCCCCCCC
InChIInChI=1S/C58H114O7/c1-9-17-23-29-33-39-47-60-53(43-15-7)57(62-49-41-35-31-25-19-11-3)55(45-37-27-21-13-5)64-51-59-52-65-56(46-38-28-22-14-6)58(63-50-42-36-32-26-20-12-4)54(44-16-8)61-48-40-34-30-24-18-10-2/h55-56H,9-52H2,1-8H3
InChIKeySVVOFLGCRKMGIK-UHFFFAOYSA-N
XLogP19.16
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds54
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.54
LogP ≤ 519.16
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
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
3-(4,5-dioctoxyoct-4-en-3-yloxymethoxymethoxy)-4,5-dioctoxyoct-4-ene
CID 175165406
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
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 6-(4,5-dioctoxydodec-4-en-6-yloxymethoxymethoxy)-4,5-dioctoxydodec-4-ene?
The IUPAC name of 6-(4,5-dioctoxydodec-4-en-6-yloxymethoxymethoxy)-4,5-dioctoxydodec-4-ene (CID 175166311) is 6-(4,5-dioctoxydodec-4-en-6-yloxymethoxymethoxy)-4,5-dioctoxydodec-4-ene.
What is the SMILES notation for 6-(4,5-dioctoxydodec-4-en-6-yloxymethoxymethoxy)-4,5-dioctoxydodec-4-ene?
The canonical SMILES for 6-(4,5-dioctoxydodec-4-en-6-yloxymethoxymethoxy)-4,5-dioctoxydodec-4-ene is CCCCCCCCOC(CCC)=C(OCCCCCCCC)C(CCCCCC)OCOCOC(CCCCCC)C(OCCCCCCCC)=C(CCC)OCCCCCCCC.
What is the InChIKey of 6-(4,5-dioctoxydodec-4-en-6-yloxymethoxymethoxy)-4,5-dioctoxydodec-4-ene?
The InChIKey is SVVOFLGCRKMGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H114O7/c1-9-17-23-29-33-39-47-60-53(43-15-7)57(62-49-41-35-31-25-19-11-3)55(45-37-27-21-13-5)64-51-59-52-65-56(46-38-28-22-14-6)58(63-50-42-36-32-26-20-12-4)54(44-16-8)61-48-40-34-30-24-18-10-2/h55-56H,9-52H2,1-8H3.
What are the key properties of 6-(4,5-dioctoxydodec-4-en-6-yloxymethoxymethoxy)-4,5-dioctoxydodec-4-ene?
6-(4,5-dioctoxydodec-4-en-6-yloxymethoxymethoxy)-4,5-dioctoxydodec-4-ene has a molecular weight of 923.54 g/mol, XLogP of 19.16, 54 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,5-dioctoxydodec-4-en-6-yloxymethoxymethoxy)-4,5-dioctoxydodec-4-ene is sourced from PubChem (CID 175166311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).