1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]hex-5-en-3-ol

C29H58O13 — CID 89453262

IUPAC1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]hex-5-en-3-ol
SMILESC=CCC(O)C(COCCOCCOCCOC)(COCCOCCOCCOC)COCCOCCOCCOC
InChIInChI=1S/C29H58O13/c1-5-6-28(30)29(25-40-22-19-37-16-13-34-10-7-31-2,26-41-23-20-38-17-14-35-11-8-32-3)27-42-24-21-39-18-15-36-12-9-33-4/h5,28,30H,1,6-27H2,2-4H3
InChIKeyMIHAVRUHDAISQG-UHFFFAOYSA-N
MW614.77 g/mol
LogP1.00
Rot. Bonds36

About 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]hex-5-en-3-ol

1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]hex-5-en-3-ol (PubChem CID 89453262) has the molecular formula C29H58O13 and a molecular weight of 614.77 g/mol. Its IUPAC name is 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]hex-5-en-3-ol.

Molecular Properties

Compound Name1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]hex-5-en-3-ol
PubChem CID89453262
Molecular FormulaC29H58O13
Molecular Weight614.77 g/mol
Exact Mass614.39
IUPAC Name1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]hex-5-en-3-ol
SMILESC=CCC(O)C(COCCOCCOCCOC)(COCCOCCOCCOC)COCCOCCOCCOC
InChIInChI=1S/C29H58O13/c1-5-6-28(30)29(25-40-22-19-37-16-13-34-10-7-31-2,26-41-23-20-38-17-14-35-11-8-32-3)27-42-24-21-39-18-15-36-12-9-33-4/h5,28,30H,1,6-27H2,2-4H3
InChIKeyMIHAVRUHDAISQG-UHFFFAOYSA-N
XLogP1.00
TPSA130.99 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds36
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.77
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]hex-5-en-3-ol?
The IUPAC name of 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]hex-5-en-3-ol (CID 89453262) is 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]hex-5-en-3-ol.
What is the SMILES notation for 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]hex-5-en-3-ol?
The canonical SMILES for 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]hex-5-en-3-ol is C=CCC(O)C(COCCOCCOCCOC)(COCCOCCOCCOC)COCCOCCOCCOC.
What is the InChIKey of 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]hex-5-en-3-ol?
The InChIKey is MIHAVRUHDAISQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H58O13/c1-5-6-28(30)29(25-40-22-19-37-16-13-34-10-7-31-2,26-41-23-20-38-17-14-35-11-8-32-3)27-42-24-21-39-18-15-36-12-9-33-4/h5,28,30H,1,6-27H2,2-4H3.
What are the key properties of 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]hex-5-en-3-ol?
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]hex-5-en-3-ol has a molecular weight of 614.77 g/mol, XLogP of 1.00, 36 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]hex-5-en-3-ol is sourced from PubChem (CID 89453262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).