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

C62H122O7 — CID 175225984

IUPAC4-(5,6-diheptoxyhexadec-5-en-4-yloxymethoxymethoxy)-5,6-diheptoxyhexadec-5-ene
SMILESCCCCCCCCCCC(OCCCCCCC)=C(OCCCCCCC)C(CCC)OCOCOC(CCC)C(OCCCCCCC)=C(CCCCCCCCCC)OCCCCCCC
InChIInChI=1S/C62H122O7/c1-9-17-23-29-31-33-35-41-49-59(64-51-43-37-25-19-11-3)61(66-53-45-39-27-21-13-5)57(47-15-7)68-55-63-56-69-58(48-16-8)62(67-54-46-40-28-22-14-6)60(65-52-44-38-26-20-12-4)50-42-36-34-32-30-24-18-10-2/h57-58H,9-56H2,1-8H3
InChIKeyUGGVJQSZZZPAOE-UHFFFAOYSA-N
MW979.65 g/mol
LogP20.72
Rot. Bonds58

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

4-(5,6-diheptoxyhexadec-5-en-4-yloxymethoxymethoxy)-5,6-diheptoxyhexadec-5-ene (PubChem CID 175225984) has the molecular formula C62H122O7 and a molecular weight of 979.65 g/mol. Its IUPAC name is 4-(5,6-diheptoxyhexadec-5-en-4-yloxymethoxymethoxy)-5,6-diheptoxyhexadec-5-ene.

Molecular Properties

Compound Name4-(5,6-diheptoxyhexadec-5-en-4-yloxymethoxymethoxy)-5,6-diheptoxyhexadec-5-ene
PubChem CID175225984
Molecular FormulaC62H122O7
Molecular Weight979.65 g/mol
Exact Mass978.92
IUPAC Name4-(5,6-diheptoxyhexadec-5-en-4-yloxymethoxymethoxy)-5,6-diheptoxyhexadec-5-ene
SMILESCCCCCCCCCCC(OCCCCCCC)=C(OCCCCCCC)C(CCC)OCOCOC(CCC)C(OCCCCCCC)=C(CCCCCCCCCC)OCCCCCCC
InChIInChI=1S/C62H122O7/c1-9-17-23-29-31-33-35-41-49-59(64-51-43-37-25-19-11-3)61(66-53-45-39-27-21-13-5)57(47-15-7)68-55-63-56-69-58(48-16-8)62(67-54-46-40-28-22-14-6)60(65-52-44-38-26-20-12-4)50-42-36-34-32-30-24-18-10-2/h57-58H,9-56H2,1-8H3
InChIKeyUGGVJQSZZZPAOE-UHFFFAOYSA-N
XLogP20.72
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds58
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.65
LogP ≤ 520.72
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
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
6-(4,5-dioctoxydodec-4-en-6-yloxymethoxymethoxy)-4,5-dioctoxydodec-4-ene
CID 175166311
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
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
6-(7,8-dimethoxyicos-7-en-6-yloxymethoxymethoxy)-7,8-dimethoxyicos-7-ene
CID 175226007

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-diheptoxyhexadec-5-en-4-yloxymethoxymethoxy)-5,6-diheptoxyhexadec-5-ene?
The IUPAC name of 4-(5,6-diheptoxyhexadec-5-en-4-yloxymethoxymethoxy)-5,6-diheptoxyhexadec-5-ene (CID 175225984) is 4-(5,6-diheptoxyhexadec-5-en-4-yloxymethoxymethoxy)-5,6-diheptoxyhexadec-5-ene.
What is the SMILES notation for 4-(5,6-diheptoxyhexadec-5-en-4-yloxymethoxymethoxy)-5,6-diheptoxyhexadec-5-ene?
The canonical SMILES for 4-(5,6-diheptoxyhexadec-5-en-4-yloxymethoxymethoxy)-5,6-diheptoxyhexadec-5-ene is CCCCCCCCCCC(OCCCCCCC)=C(OCCCCCCC)C(CCC)OCOCOC(CCC)C(OCCCCCCC)=C(CCCCCCCCCC)OCCCCCCC.
What is the InChIKey of 4-(5,6-diheptoxyhexadec-5-en-4-yloxymethoxymethoxy)-5,6-diheptoxyhexadec-5-ene?
The InChIKey is UGGVJQSZZZPAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H122O7/c1-9-17-23-29-31-33-35-41-49-59(64-51-43-37-25-19-11-3)61(66-53-45-39-27-21-13-5)57(47-15-7)68-55-63-56-69-58(48-16-8)62(67-54-46-40-28-22-14-6)60(65-52-44-38-26-20-12-4)50-42-36-34-32-30-24-18-10-2/h57-58H,9-56H2,1-8H3.
What are the key properties of 4-(5,6-diheptoxyhexadec-5-en-4-yloxymethoxymethoxy)-5,6-diheptoxyhexadec-5-ene?
4-(5,6-diheptoxyhexadec-5-en-4-yloxymethoxymethoxy)-5,6-diheptoxyhexadec-5-ene has a molecular weight of 979.65 g/mol, XLogP of 20.72, 58 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-diheptoxyhexadec-5-en-4-yloxymethoxymethoxy)-5,6-diheptoxyhexadec-5-ene is sourced from PubChem (CID 175225984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).