2-[[2,2-bis(hydroxymethyl)-3-[(E)-5,9,13,17-tetramethyloctadec-4-enoxy]propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol

C32H64O7 — CID 88939217

IUPAC2-[[2,2-bis(hydroxymethyl)-3-[(E)-5,9,13,17-tetramethyloctadec-4-enoxy]propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
SMILESC/C(=C\CCCOCC(CO)(CO)COCC(CO)(CO)CO)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C32H64O7/c1-27(2)11-8-13-29(4)15-10-17-30(5)16-9-14-28(3)12-6-7-18-38-25-32(22-36,23-37)26-39-24-31(19-33,20-34)21-35/h12,27,29-30,33-37H,6-11,13-26H2,1-5H3/b28-12+
InChIKeyCVESQMSJBZUNLS-KVSWJAHQSA-N
MW560.86 g/mol
LogP5.12
Rot. Bonds27

About 2-[[2,2-bis(hydroxymethyl)-3-[(E)-5,9,13,17-tetramethyloctadec-4-enoxy]propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol

2-[[2,2-bis(hydroxymethyl)-3-[(E)-5,9,13,17-tetramethyloctadec-4-enoxy]propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 88939217) has the molecular formula C32H64O7 and a molecular weight of 560.86 g/mol. Its IUPAC name is 2-[[2,2-bis(hydroxymethyl)-3-[(E)-5,9,13,17-tetramethyloctadec-4-enoxy]propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[[2,2-bis(hydroxymethyl)-3-[(E)-5,9,13,17-tetramethyloctadec-4-enoxy]propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID88939217
Molecular FormulaC32H64O7
Molecular Weight560.86 g/mol
Exact Mass560.47
IUPAC Name2-[[2,2-bis(hydroxymethyl)-3-[(E)-5,9,13,17-tetramethyloctadec-4-enoxy]propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
SMILESC/C(=C\CCCOCC(CO)(CO)COCC(CO)(CO)CO)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C32H64O7/c1-27(2)11-8-13-29(4)15-10-17-30(5)16-9-14-28(3)12-6-7-18-38-25-32(22-36,23-37)26-39-24-31(19-33,20-34)21-35/h12,27,29-30,33-37H,6-11,13-26H2,1-5H3/b28-12+
InChIKeyCVESQMSJBZUNLS-KVSWJAHQSA-N
XLogP5.12
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.86
LogP ≤ 55.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[2,2-bis(hydroxymethyl)-3-[(E)-5,9,13,17-tetramethyloctadec-4-enoxy]propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol with MolForge

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Related Compounds

2-(hydroxymethyl)-2-(5,9,13-trimethyltetradec-4-enoxymethyl)propane-1,3-diol
CID 75995745
3-(5,9,13-trimethyltetradec-4-enoxy)propane-1,2-diol
CID 75995743
(2R,3S,4S)-5-[(E)-5,9,13-trimethyltetradec-4-enoxy]pentane-1,2,3,4-tetrol
CID 89051803
(2R,3R,4R,5R)-6-[(E)-5,9,13-trimethyltetradec-4-enoxy]hexane-1,2,3,4,5-pentol
CID 89051859
3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30-octaen-1-ol
CID 162895181
(E)-3,7,11,15-tetramethyl(2,5,6,9,10,13,14-13C7)hexadec-2-en-1-ol
CID 10638184
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] (E)-7,11,15-trimethyl-3-oxohexadec-6-enoate
CID 122226049
2,2-diethoxy-6,10,14-trimethylpentadec-5-ene
CID 150121386
CID 160640482
CID 160640482
(E)-3,7,11,15,20,24,28-heptamethylnonacos-2-en-1-ol
CID 174796442
2-ethoxy-6,10,14-trimethyl-2-(2,2,2-trifluoroethoxy)pentadec-5-ene
CID 162292188
3-[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propan-1-amine
CID 154265391

Frequently Asked Questions

What is the IUPAC name of 2-[[2,2-bis(hydroxymethyl)-3-[(E)-5,9,13,17-tetramethyloctadec-4-enoxy]propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[[2,2-bis(hydroxymethyl)-3-[(E)-5,9,13,17-tetramethyloctadec-4-enoxy]propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol (CID 88939217) is 2-[[2,2-bis(hydroxymethyl)-3-[(E)-5,9,13,17-tetramethyloctadec-4-enoxy]propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[[2,2-bis(hydroxymethyl)-3-[(E)-5,9,13,17-tetramethyloctadec-4-enoxy]propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[[2,2-bis(hydroxymethyl)-3-[(E)-5,9,13,17-tetramethyloctadec-4-enoxy]propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol is C/C(=C\CCCOCC(CO)(CO)COCC(CO)(CO)CO)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of 2-[[2,2-bis(hydroxymethyl)-3-[(E)-5,9,13,17-tetramethyloctadec-4-enoxy]propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is CVESQMSJBZUNLS-KVSWJAHQSA-N. The full InChI is InChI=1S/C32H64O7/c1-27(2)11-8-13-29(4)15-10-17-30(5)16-9-14-28(3)12-6-7-18-38-25-32(22-36,23-37)26-39-24-31(19-33,20-34)21-35/h12,27,29-30,33-37H,6-11,13-26H2,1-5H3/b28-12+.
What are the key properties of 2-[[2,2-bis(hydroxymethyl)-3-[(E)-5,9,13,17-tetramethyloctadec-4-enoxy]propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?
2-[[2,2-bis(hydroxymethyl)-3-[(E)-5,9,13,17-tetramethyloctadec-4-enoxy]propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 560.86 g/mol, XLogP of 5.12, 27 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,2-bis(hydroxymethyl)-3-[(E)-5,9,13,17-tetramethyloctadec-4-enoxy]propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 88939217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).