8-(9,10-dioctoxyicos-9-en-8-yloxymethoxymethoxy)-9,10-dioctoxyicos-9-ene

C74H146O7 — CID 175225338

IUPAC8-(9,10-dioctoxyicos-9-en-8-yloxymethoxymethoxy)-9,10-dioctoxyicos-9-ene
SMILESCCCCCCCCCCC(OCCCCCCCC)=C(OCCCCCCCC)C(CCCCCCC)OCOCOC(CCCCCCC)C(OCCCCCCCC)=C(CCCCCCCCCC)OCCCCCCCC
InChIInChI=1S/C74H146O7/c1-9-17-25-33-39-41-45-53-59-69(76-63-55-47-35-27-19-11-3)73(78-65-57-49-37-29-21-13-5)71(61-51-43-31-23-15-7)80-67-75-68-81-72(62-52-44-32-24-16-8)74(79-66-58-50-38-30-22-14-6)70(77-64-56-48-36-28-20-12-4)60-54-46-42-40-34-26-18-10-2/h71-72H,9-68H2,1-8H3
InChIKeyXQPPORMXASEHCT-UHFFFAOYSA-N
MW1147.97 g/mol
LogP25.40
Rot. Bonds70

About 8-(9,10-dioctoxyicos-9-en-8-yloxymethoxymethoxy)-9,10-dioctoxyicos-9-ene

8-(9,10-dioctoxyicos-9-en-8-yloxymethoxymethoxy)-9,10-dioctoxyicos-9-ene (PubChem CID 175225338) has the molecular formula C74H146O7 and a molecular weight of 1147.97 g/mol. Its IUPAC name is 8-(9,10-dioctoxyicos-9-en-8-yloxymethoxymethoxy)-9,10-dioctoxyicos-9-ene.

Molecular Properties

Compound Name8-(9,10-dioctoxyicos-9-en-8-yloxymethoxymethoxy)-9,10-dioctoxyicos-9-ene
PubChem CID175225338
Molecular FormulaC74H146O7
Molecular Weight1147.97 g/mol
Exact Mass1147.11
IUPAC Name8-(9,10-dioctoxyicos-9-en-8-yloxymethoxymethoxy)-9,10-dioctoxyicos-9-ene
SMILESCCCCCCCCCCC(OCCCCCCCC)=C(OCCCCCCCC)C(CCCCCCC)OCOCOC(CCCCCCC)C(OCCCCCCCC)=C(CCCCCCCCCC)OCCCCCCCC
InChIInChI=1S/C74H146O7/c1-9-17-25-33-39-41-45-53-59-69(76-63-55-47-35-27-19-11-3)73(78-65-57-49-37-29-21-13-5)71(61-51-43-31-23-15-7)80-67-75-68-81-72(62-52-44-32-24-16-8)74(79-66-58-50-38-30-22-14-6)70(77-64-56-48-36-28-20-12-4)60-54-46-42-40-34-26-18-10-2/h71-72H,9-68H2,1-8H3
InChIKeyXQPPORMXASEHCT-UHFFFAOYSA-N
XLogP25.40
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds70
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001147.97
LogP ≤ 525.40
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
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
9-(10,11-dipropoxytricos-10-en-9-yloxymethoxymethoxy)-10,11-dipropoxytricos-10-ene
CID 175225315
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
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
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 8-(9,10-dioctoxyicos-9-en-8-yloxymethoxymethoxy)-9,10-dioctoxyicos-9-ene?
The IUPAC name of 8-(9,10-dioctoxyicos-9-en-8-yloxymethoxymethoxy)-9,10-dioctoxyicos-9-ene (CID 175225338) is 8-(9,10-dioctoxyicos-9-en-8-yloxymethoxymethoxy)-9,10-dioctoxyicos-9-ene.
What is the SMILES notation for 8-(9,10-dioctoxyicos-9-en-8-yloxymethoxymethoxy)-9,10-dioctoxyicos-9-ene?
The canonical SMILES for 8-(9,10-dioctoxyicos-9-en-8-yloxymethoxymethoxy)-9,10-dioctoxyicos-9-ene is CCCCCCCCCCC(OCCCCCCCC)=C(OCCCCCCCC)C(CCCCCCC)OCOCOC(CCCCCCC)C(OCCCCCCCC)=C(CCCCCCCCCC)OCCCCCCCC.
What is the InChIKey of 8-(9,10-dioctoxyicos-9-en-8-yloxymethoxymethoxy)-9,10-dioctoxyicos-9-ene?
The InChIKey is XQPPORMXASEHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H146O7/c1-9-17-25-33-39-41-45-53-59-69(76-63-55-47-35-27-19-11-3)73(78-65-57-49-37-29-21-13-5)71(61-51-43-31-23-15-7)80-67-75-68-81-72(62-52-44-32-24-16-8)74(79-66-58-50-38-30-22-14-6)70(77-64-56-48-36-28-20-12-4)60-54-46-42-40-34-26-18-10-2/h71-72H,9-68H2,1-8H3.
What are the key properties of 8-(9,10-dioctoxyicos-9-en-8-yloxymethoxymethoxy)-9,10-dioctoxyicos-9-ene?
8-(9,10-dioctoxyicos-9-en-8-yloxymethoxymethoxy)-9,10-dioctoxyicos-9-ene has a molecular weight of 1147.97 g/mol, XLogP of 25.40, 70 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(9,10-dioctoxyicos-9-en-8-yloxymethoxymethoxy)-9,10-dioctoxyicos-9-ene is sourced from PubChem (CID 175225338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).