2,5-diethyl-3-(hydroxymethyl)-2,5-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]hexanedioic acid

C51H80O7 — CID 172710524

IUPAC2,5-diethyl-3-(hydroxymethyl)-2,5-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]hexanedioic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)(CC(CO)C(CC)(OCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)C(=O)O)C(=O)O
InChIInChI=1S/C51H80O7/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-57-50(7-3,48(53)54)45-47(46-52)51(8-4,49(55)56)58-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h9-12,15-18,21-24,27-30,33-36,47,52H,5-8,13-14,19-20,25-26,31-32,37-46H2,1-4H3,(H,53,54)(H,55,56)/b11-9-,12-10-,17-15-,18-16-,23-21-,24-22-,29-27-,30-28-,35-33-,36-34-
InChIKeyFELYMPWCFNGFAX-VDNBULCGSA-N
MW805.19 g/mol
LogP13.33
Rot. Bonds38

About 2,5-diethyl-3-(hydroxymethyl)-2,5-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]hexanedioic acid

2,5-diethyl-3-(hydroxymethyl)-2,5-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]hexanedioic acid (PubChem CID 172710524) has the molecular formula C51H80O7 and a molecular weight of 805.19 g/mol. Its IUPAC name is 2,5-diethyl-3-(hydroxymethyl)-2,5-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]hexanedioic acid.

Molecular Properties

Compound Name2,5-diethyl-3-(hydroxymethyl)-2,5-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]hexanedioic acid
PubChem CID172710524
Molecular FormulaC51H80O7
Molecular Weight805.19 g/mol
Exact Mass804.59
IUPAC Name2,5-diethyl-3-(hydroxymethyl)-2,5-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]hexanedioic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)(CC(CO)C(CC)(OCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)C(=O)O)C(=O)O
InChIInChI=1S/C51H80O7/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-57-50(7-3,48(53)54)45-47(46-52)51(8-4,49(55)56)58-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h9-12,15-18,21-24,27-30,33-36,47,52H,5-8,13-14,19-20,25-26,31-32,37-46H2,1-4H3,(H,53,54)(H,55,56)/b11-9-,12-10-,17-15-,18-16-,23-21-,24-22-,29-27-,30-28-,35-33-,36-34-
InChIKeyFELYMPWCFNGFAX-VDNBULCGSA-N
XLogP13.33
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.19
LogP ≤ 513.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,5-diethyl-3-(hydroxymethyl)-2,5-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]hexanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5-diethyl-3-(hydroxymethyl)-2,5-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]hexanedioic acid?
The IUPAC name of 2,5-diethyl-3-(hydroxymethyl)-2,5-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]hexanedioic acid (CID 172710524) is 2,5-diethyl-3-(hydroxymethyl)-2,5-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]hexanedioic acid.
What is the SMILES notation for 2,5-diethyl-3-(hydroxymethyl)-2,5-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]hexanedioic acid?
The canonical SMILES for 2,5-diethyl-3-(hydroxymethyl)-2,5-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]hexanedioic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)(CC(CO)C(CC)(OCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)C(=O)O)C(=O)O.
What is the InChIKey of 2,5-diethyl-3-(hydroxymethyl)-2,5-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]hexanedioic acid?
The InChIKey is FELYMPWCFNGFAX-VDNBULCGSA-N. The full InChI is InChI=1S/C51H80O7/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-57-50(7-3,48(53)54)45-47(46-52)51(8-4,49(55)56)58-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h9-12,15-18,21-24,27-30,33-36,47,52H,5-8,13-14,19-20,25-26,31-32,37-46H2,1-4H3,(H,53,54)(H,55,56)/b11-9-,12-10-,17-15-,18-16-,23-21-,24-22-,29-27-,30-28-,35-33-,36-34-.
What are the key properties of 2,5-diethyl-3-(hydroxymethyl)-2,5-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]hexanedioic acid?
2,5-diethyl-3-(hydroxymethyl)-2,5-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]hexanedioic acid has a molecular weight of 805.19 g/mol, XLogP of 13.33, 38 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diethyl-3-(hydroxymethyl)-2,5-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]hexanedioic acid is sourced from PubChem (CID 172710524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).