5-(6,7-diheptoxynonadec-6-en-5-yloxymethoxymethoxy)-6,7-diheptoxynonadec-6-ene

C68H134O7 — CID 175225981

IUPAC5-(6,7-diheptoxynonadec-6-en-5-yloxymethoxymethoxy)-6,7-diheptoxynonadec-6-ene
SMILESCCCCCCCCCCCCC(OCCCCCCC)=C(OCCCCCCC)C(CCCC)OCOCOC(CCCC)C(OCCCCCCC)=C(CCCCCCCCCCCC)OCCCCCCC
InChIInChI=1S/C68H134O7/c1-9-17-25-31-33-35-37-39-41-47-55-63(70-57-49-43-27-19-11-3)67(72-59-51-45-29-21-13-5)65(53-23-15-7)74-61-69-62-75-66(54-24-16-8)68(73-60-52-46-30-22-14-6)64(71-58-50-44-28-20-12-4)56-48-42-40-38-36-34-32-26-18-10-2/h65-66H,9-62H2,1-8H3
InChIKeyAFXYLYXGBVEENM-UHFFFAOYSA-N
MW1063.81 g/mol
LogP23.06
Rot. Bonds64

About 5-(6,7-diheptoxynonadec-6-en-5-yloxymethoxymethoxy)-6,7-diheptoxynonadec-6-ene

5-(6,7-diheptoxynonadec-6-en-5-yloxymethoxymethoxy)-6,7-diheptoxynonadec-6-ene (PubChem CID 175225981) has the molecular formula C68H134O7 and a molecular weight of 1063.81 g/mol. Its IUPAC name is 5-(6,7-diheptoxynonadec-6-en-5-yloxymethoxymethoxy)-6,7-diheptoxynonadec-6-ene.

Molecular Properties

Compound Name5-(6,7-diheptoxynonadec-6-en-5-yloxymethoxymethoxy)-6,7-diheptoxynonadec-6-ene
PubChem CID175225981
Molecular FormulaC68H134O7
Molecular Weight1063.81 g/mol
Exact Mass1063.01
IUPAC Name5-(6,7-diheptoxynonadec-6-en-5-yloxymethoxymethoxy)-6,7-diheptoxynonadec-6-ene
SMILESCCCCCCCCCCCCC(OCCCCCCC)=C(OCCCCCCC)C(CCCC)OCOCOC(CCCC)C(OCCCCCCC)=C(CCCCCCCCCCCC)OCCCCCCC
InChIInChI=1S/C68H134O7/c1-9-17-25-31-33-35-37-39-41-47-55-63(70-57-49-43-27-19-11-3)67(72-59-51-45-29-21-13-5)65(53-23-15-7)74-61-69-62-75-66(54-24-16-8)68(73-60-52-46-30-22-14-6)64(71-58-50-44-28-20-12-4)56-48-42-40-38-36-34-32-26-18-10-2/h65-66H,9-62H2,1-8H3
InChIKeyAFXYLYXGBVEENM-UHFFFAOYSA-N
XLogP23.06
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds64
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001063.81
LogP ≤ 523.06
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
4-(5,6-diheptoxyhexadec-5-en-4-yloxymethoxymethoxy)-5,6-diheptoxyhexadec-5-ene
CID 175225984
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
6-(7,8-dimethoxyicos-7-en-6-yloxymethoxymethoxy)-7,8-dimethoxyicos-7-ene
CID 175226007
2-(3,4-dipropoxytetradec-3-en-2-yloxymethoxymethoxy)-3,4-dipropoxytetradec-3-ene
CID 175225387

Frequently Asked Questions

What is the IUPAC name of 5-(6,7-diheptoxynonadec-6-en-5-yloxymethoxymethoxy)-6,7-diheptoxynonadec-6-ene?
The IUPAC name of 5-(6,7-diheptoxynonadec-6-en-5-yloxymethoxymethoxy)-6,7-diheptoxynonadec-6-ene (CID 175225981) is 5-(6,7-diheptoxynonadec-6-en-5-yloxymethoxymethoxy)-6,7-diheptoxynonadec-6-ene.
What is the SMILES notation for 5-(6,7-diheptoxynonadec-6-en-5-yloxymethoxymethoxy)-6,7-diheptoxynonadec-6-ene?
The canonical SMILES for 5-(6,7-diheptoxynonadec-6-en-5-yloxymethoxymethoxy)-6,7-diheptoxynonadec-6-ene is CCCCCCCCCCCCC(OCCCCCCC)=C(OCCCCCCC)C(CCCC)OCOCOC(CCCC)C(OCCCCCCC)=C(CCCCCCCCCCCC)OCCCCCCC.
What is the InChIKey of 5-(6,7-diheptoxynonadec-6-en-5-yloxymethoxymethoxy)-6,7-diheptoxynonadec-6-ene?
The InChIKey is AFXYLYXGBVEENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H134O7/c1-9-17-25-31-33-35-37-39-41-47-55-63(70-57-49-43-27-19-11-3)67(72-59-51-45-29-21-13-5)65(53-23-15-7)74-61-69-62-75-66(54-24-16-8)68(73-60-52-46-30-22-14-6)64(71-58-50-44-28-20-12-4)56-48-42-40-38-36-34-32-26-18-10-2/h65-66H,9-62H2,1-8H3.
What are the key properties of 5-(6,7-diheptoxynonadec-6-en-5-yloxymethoxymethoxy)-6,7-diheptoxynonadec-6-ene?
5-(6,7-diheptoxynonadec-6-en-5-yloxymethoxymethoxy)-6,7-diheptoxynonadec-6-ene has a molecular weight of 1063.81 g/mol, XLogP of 23.06, 64 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,7-diheptoxynonadec-6-en-5-yloxymethoxymethoxy)-6,7-diheptoxynonadec-6-ene is sourced from PubChem (CID 175225981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).