9-(10,11-dipropoxytricos-10-en-9-yloxymethoxymethoxy)-10,11-dipropoxytricos-10-ene

C60H118O7 — CID 175225315

IUPAC9-(10,11-dipropoxytricos-10-en-9-yloxymethoxymethoxy)-10,11-dipropoxytricos-10-ene
SMILESCCCCCCCCCCCCC(OCCC)=C(OCCC)C(CCCCCCCC)OCOCOC(CCCCCCCC)C(OCCC)=C(CCCCCCCCCCCC)OCCC
InChIInChI=1S/C60H118O7/c1-9-17-21-25-29-31-33-35-39-41-45-55(62-49-13-5)59(64-51-15-7)57(47-43-37-27-23-19-11-3)66-53-61-54-67-58(48-44-38-28-24-20-12-4)60(65-52-16-8)56(63-50-14-6)46-42-40-36-34-32-30-26-22-18-10-2/h57-58H,9-54H2,1-8H3
InChIKeyOMNQGUMIOHEZOX-UHFFFAOYSA-N
MW951.60 g/mol
LogP19.94
Rot. Bonds56

About 9-(10,11-dipropoxytricos-10-en-9-yloxymethoxymethoxy)-10,11-dipropoxytricos-10-ene

9-(10,11-dipropoxytricos-10-en-9-yloxymethoxymethoxy)-10,11-dipropoxytricos-10-ene (PubChem CID 175225315) has the molecular formula C60H118O7 and a molecular weight of 951.60 g/mol. Its IUPAC name is 9-(10,11-dipropoxytricos-10-en-9-yloxymethoxymethoxy)-10,11-dipropoxytricos-10-ene.

Molecular Properties

Compound Name9-(10,11-dipropoxytricos-10-en-9-yloxymethoxymethoxy)-10,11-dipropoxytricos-10-ene
PubChem CID175225315
Molecular FormulaC60H118O7
Molecular Weight951.60 g/mol
Exact Mass950.89
IUPAC Name9-(10,11-dipropoxytricos-10-en-9-yloxymethoxymethoxy)-10,11-dipropoxytricos-10-ene
SMILESCCCCCCCCCCCCC(OCCC)=C(OCCC)C(CCCCCCCC)OCOCOC(CCCCCCCC)C(OCCC)=C(CCCCCCCCCCCC)OCCC
InChIInChI=1S/C60H118O7/c1-9-17-21-25-29-31-33-35-39-41-45-55(62-49-13-5)59(64-51-15-7)57(47-43-37-27-23-19-11-3)66-53-61-54-67-58(48-44-38-28-24-20-12-4)60(65-52-16-8)56(63-50-14-6)46-42-40-36-34-32-30-26-22-18-10-2/h57-58H,9-54H2,1-8H3
InChIKeyOMNQGUMIOHEZOX-UHFFFAOYSA-N
XLogP19.94
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds56
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.60
LogP ≤ 519.94
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
6-(4,5-dioctoxydodec-4-en-6-yloxymethoxymethoxy)-4,5-dioctoxydodec-4-ene
CID 175166311
4-(5,6-diheptoxyhexadec-5-en-4-yloxymethoxymethoxy)-5,6-diheptoxyhexadec-5-ene
CID 175225984
8-(7,8-diethoxytridec-7-en-6-yloxymethoxymethoxy)-6,7-diethoxytridec-6-ene
CID 175165421
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
3-(4,5-dioctoxyoct-4-en-3-yloxymethoxymethoxy)-4,5-dioctoxyoct-4-ene
CID 175165406
3-(4,5-diethoxypentadec-4-en-3-yloxymethoxymethoxy)-4,5-diethoxypentadec-4-ene
CID 175225349

Frequently Asked Questions

What is the IUPAC name of 9-(10,11-dipropoxytricos-10-en-9-yloxymethoxymethoxy)-10,11-dipropoxytricos-10-ene?
The IUPAC name of 9-(10,11-dipropoxytricos-10-en-9-yloxymethoxymethoxy)-10,11-dipropoxytricos-10-ene (CID 175225315) is 9-(10,11-dipropoxytricos-10-en-9-yloxymethoxymethoxy)-10,11-dipropoxytricos-10-ene.
What is the SMILES notation for 9-(10,11-dipropoxytricos-10-en-9-yloxymethoxymethoxy)-10,11-dipropoxytricos-10-ene?
The canonical SMILES for 9-(10,11-dipropoxytricos-10-en-9-yloxymethoxymethoxy)-10,11-dipropoxytricos-10-ene is CCCCCCCCCCCCC(OCCC)=C(OCCC)C(CCCCCCCC)OCOCOC(CCCCCCCC)C(OCCC)=C(CCCCCCCCCCCC)OCCC.
What is the InChIKey of 9-(10,11-dipropoxytricos-10-en-9-yloxymethoxymethoxy)-10,11-dipropoxytricos-10-ene?
The InChIKey is OMNQGUMIOHEZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H118O7/c1-9-17-21-25-29-31-33-35-39-41-45-55(62-49-13-5)59(64-51-15-7)57(47-43-37-27-23-19-11-3)66-53-61-54-67-58(48-44-38-28-24-20-12-4)60(65-52-16-8)56(63-50-14-6)46-42-40-36-34-32-30-26-22-18-10-2/h57-58H,9-54H2,1-8H3.
What are the key properties of 9-(10,11-dipropoxytricos-10-en-9-yloxymethoxymethoxy)-10,11-dipropoxytricos-10-ene?
9-(10,11-dipropoxytricos-10-en-9-yloxymethoxymethoxy)-10,11-dipropoxytricos-10-ene has a molecular weight of 951.60 g/mol, XLogP of 19.94, 56 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(10,11-dipropoxytricos-10-en-9-yloxymethoxymethoxy)-10,11-dipropoxytricos-10-ene is sourced from PubChem (CID 175225315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).