[3-hydroxy-2,2-bis(hydroxymethyl)propyl] (E)-7,11,15-trimethyl-3-oxohexadec-6-enoate

C24H44O6 — CID 122226049

IUPAC[3-hydroxy-2,2-bis(hydroxymethyl)propyl] (E)-7,11,15-trimethyl-3-oxohexadec-6-enoate
SMILESC/C(=C\CCC(=O)CC(=O)OCC(CO)(CO)CO)CCCC(C)CCCC(C)C
InChIInChI=1S/C24H44O6/c1-19(2)8-5-9-20(3)10-6-11-21(4)12-7-13-22(28)14-23(29)30-18-24(15-25,16-26)17-27/h12,19-20,25-27H,5-11,13-18H2,1-4H3/b21-12+
InChIKeyWHQZTZDQMHDJBG-CIAFOILYSA-N
MW428.61 g/mol
LogP3.81
Rot. Bonds18

About [3-hydroxy-2,2-bis(hydroxymethyl)propyl] (E)-7,11,15-trimethyl-3-oxohexadec-6-enoate

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] (E)-7,11,15-trimethyl-3-oxohexadec-6-enoate (PubChem CID 122226049) has the molecular formula C24H44O6 and a molecular weight of 428.61 g/mol. Its IUPAC name is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] (E)-7,11,15-trimethyl-3-oxohexadec-6-enoate.

Molecular Properties

Compound Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] (E)-7,11,15-trimethyl-3-oxohexadec-6-enoate
PubChem CID122226049
Molecular FormulaC24H44O6
Molecular Weight428.61 g/mol
Exact Mass428.31
IUPAC Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] (E)-7,11,15-trimethyl-3-oxohexadec-6-enoate
SMILESC/C(=C\CCC(=O)CC(=O)OCC(CO)(CO)CO)CCCC(C)CCCC(C)C
InChIInChI=1S/C24H44O6/c1-19(2)8-5-9-20(3)10-6-11-21(4)12-7-13-22(28)14-23(29)30-18-24(15-25,16-26)17-27/h12,19-20,25-27H,5-11,13-18H2,1-4H3/b21-12+
InChIKeyWHQZTZDQMHDJBG-CIAFOILYSA-N
XLogP3.81
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.61
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoate
CID 24840684
2-(hydroxymethyl)-2-(5,9,13-trimethyltetradec-4-enoxymethyl)propane-1,3-diol
CID 75995745
[(Z)-3,7,11,15-tetramethylhexadec-2-enyl] (Z)-5,9,13,17-tetramethyloctadec-4-enoate
CID 24840687
2-[[2,2-bis(hydroxymethyl)-3-[(E)-5,9,13,17-tetramethyloctadec-4-enoxy]propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 88939217
3,3-dihydroxy-8,12,16,20-tetramethylhenicos-7-en-4-one
CID 175386593
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
[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] (4Z,8E,12E,16E,20E,24Z,28E,32Z,36E)-5,9,13,17,21,25,29,33,37,41-decamethyldotetraconta-4,8,12,16,20,24,28,32,36,40-decaenoate
CID 24837759
(14E,19E)-2,6,10,14,20,24,28,32-octamethyltritriaconta-14,19-dien-17-one
CID 6272650
methyl 4,8,12,16-tetramethylheptadec-3-enoate
CID 86672626
[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] (E)-5,9,13,17-tetramethyloctadec-4-enoate
CID 89051937
1,2-dihydroxy-7,11,15,19-tetramethylicos-6-en-3-one
CID 175351685
bis[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] decanedioate
CID 173326109

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] (E)-7,11,15-trimethyl-3-oxohexadec-6-enoate?
The IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] (E)-7,11,15-trimethyl-3-oxohexadec-6-enoate (CID 122226049) is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] (E)-7,11,15-trimethyl-3-oxohexadec-6-enoate.
What is the SMILES notation for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] (E)-7,11,15-trimethyl-3-oxohexadec-6-enoate?
The canonical SMILES for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] (E)-7,11,15-trimethyl-3-oxohexadec-6-enoate is C/C(=C\CCC(=O)CC(=O)OCC(CO)(CO)CO)CCCC(C)CCCC(C)C.
What is the InChIKey of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] (E)-7,11,15-trimethyl-3-oxohexadec-6-enoate?
The InChIKey is WHQZTZDQMHDJBG-CIAFOILYSA-N. The full InChI is InChI=1S/C24H44O6/c1-19(2)8-5-9-20(3)10-6-11-21(4)12-7-13-22(28)14-23(29)30-18-24(15-25,16-26)17-27/h12,19-20,25-27H,5-11,13-18H2,1-4H3/b21-12+.
What are the key properties of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] (E)-7,11,15-trimethyl-3-oxohexadec-6-enoate?
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] (E)-7,11,15-trimethyl-3-oxohexadec-6-enoate has a molecular weight of 428.61 g/mol, XLogP of 3.81, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] (E)-7,11,15-trimethyl-3-oxohexadec-6-enoate is sourced from PubChem (CID 122226049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).