1-[6-ethoxy-6-[1-ethoxy-2,6-di(nonoxy)hex-2-enoxy]-5-nonoxyhex-4-enoxy]nonane

C52H102O7 — CID 175165384

IUPAC1-[6-ethoxy-6-[1-ethoxy-2,6-di(nonoxy)hex-2-enoxy]-5-nonoxyhex-4-enoxy]nonane
SMILESCCCCCCCCCOCCCC=C(OCCCCCCCCC)C(OCC)OC(OCC)C(=CCCCOCCCCCCCCC)OCCCCCCCCC
InChIInChI=1S/C52H102O7/c1-7-13-17-21-25-29-35-43-53-45-39-33-41-49(57-47-37-31-27-23-19-15-9-3)51(55-11-5)59-52(56-12-6)50(58-48-38-32-28-24-20-16-10-4)42-34-40-46-54-44-36-30-26-22-18-14-8-2/h41-42,51-52H,7-40,43-48H2,1-6H3
InChIKeyGGBQWTXOEUOLHG-UHFFFAOYSA-N
MW839.38 g/mol
LogP16.13
Rot. Bonds50

About 1-[6-ethoxy-6-[1-ethoxy-2,6-di(nonoxy)hex-2-enoxy]-5-nonoxyhex-4-enoxy]nonane

1-[6-ethoxy-6-[1-ethoxy-2,6-di(nonoxy)hex-2-enoxy]-5-nonoxyhex-4-enoxy]nonane (PubChem CID 175165384) has the molecular formula C52H102O7 and a molecular weight of 839.38 g/mol. Its IUPAC name is 1-[6-ethoxy-6-[1-ethoxy-2,6-di(nonoxy)hex-2-enoxy]-5-nonoxyhex-4-enoxy]nonane.

Molecular Properties

Compound Name1-[6-ethoxy-6-[1-ethoxy-2,6-di(nonoxy)hex-2-enoxy]-5-nonoxyhex-4-enoxy]nonane
PubChem CID175165384
Molecular FormulaC52H102O7
Molecular Weight839.38 g/mol
Exact Mass838.76
IUPAC Name1-[6-ethoxy-6-[1-ethoxy-2,6-di(nonoxy)hex-2-enoxy]-5-nonoxyhex-4-enoxy]nonane
SMILESCCCCCCCCCOCCCC=C(OCCCCCCCCC)C(OCC)OC(OCC)C(=CCCCOCCCCCCCCC)OCCCCCCCCC
InChIInChI=1S/C52H102O7/c1-7-13-17-21-25-29-35-43-53-45-39-33-41-49(57-47-37-31-27-23-19-15-9-3)51(55-11-5)59-52(56-12-6)50(58-48-38-32-28-24-20-16-10-4)42-34-40-46-54-44-36-30-26-22-18-14-8-2/h41-42,51-52H,7-40,43-48H2,1-6H3
InChIKeyGGBQWTXOEUOLHG-UHFFFAOYSA-N
XLogP16.13
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds50
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.38
LogP ≤ 516.13
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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Frequently Asked Questions

What is the IUPAC name of 1-[6-ethoxy-6-[1-ethoxy-2,6-di(nonoxy)hex-2-enoxy]-5-nonoxyhex-4-enoxy]nonane?
The IUPAC name of 1-[6-ethoxy-6-[1-ethoxy-2,6-di(nonoxy)hex-2-enoxy]-5-nonoxyhex-4-enoxy]nonane (CID 175165384) is 1-[6-ethoxy-6-[1-ethoxy-2,6-di(nonoxy)hex-2-enoxy]-5-nonoxyhex-4-enoxy]nonane.
What is the SMILES notation for 1-[6-ethoxy-6-[1-ethoxy-2,6-di(nonoxy)hex-2-enoxy]-5-nonoxyhex-4-enoxy]nonane?
The canonical SMILES for 1-[6-ethoxy-6-[1-ethoxy-2,6-di(nonoxy)hex-2-enoxy]-5-nonoxyhex-4-enoxy]nonane is CCCCCCCCCOCCCC=C(OCCCCCCCCC)C(OCC)OC(OCC)C(=CCCCOCCCCCCCCC)OCCCCCCCCC.
What is the InChIKey of 1-[6-ethoxy-6-[1-ethoxy-2,6-di(nonoxy)hex-2-enoxy]-5-nonoxyhex-4-enoxy]nonane?
The InChIKey is GGBQWTXOEUOLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H102O7/c1-7-13-17-21-25-29-35-43-53-45-39-33-41-49(57-47-37-31-27-23-19-15-9-3)51(55-11-5)59-52(56-12-6)50(58-48-38-32-28-24-20-16-10-4)42-34-40-46-54-44-36-30-26-22-18-14-8-2/h41-42,51-52H,7-40,43-48H2,1-6H3.
What are the key properties of 1-[6-ethoxy-6-[1-ethoxy-2,6-di(nonoxy)hex-2-enoxy]-5-nonoxyhex-4-enoxy]nonane?
1-[6-ethoxy-6-[1-ethoxy-2,6-di(nonoxy)hex-2-enoxy]-5-nonoxyhex-4-enoxy]nonane has a molecular weight of 839.38 g/mol, XLogP of 16.13, 50 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-ethoxy-6-[1-ethoxy-2,6-di(nonoxy)hex-2-enoxy]-5-nonoxyhex-4-enoxy]nonane is sourced from PubChem (CID 175165384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).