[2-hydroxy-2-(3-hydroxyoxolan-2-yl)ethyl] (E)-3,7,11,15-tetramethylhexadec-2-enoate

C26H48O5 — CID 166695221

IUPAC[2-hydroxy-2-(3-hydroxyoxolan-2-yl)ethyl] (E)-3,7,11,15-tetramethylhexadec-2-enoate
SMILESC/C(=C\C(=O)OCC(O)C1OCCC1O)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C26H48O5/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)17-25(29)31-18-24(28)26-23(27)15-16-30-26/h17,19-21,23-24,26-28H,6-16,18H2,1-5H3/b22-17+
InChIKeyATGJZOYAJFCFMR-OQKWZONESA-N
MW440.67 g/mol
LogP5.43
Rot. Bonds16

About [2-hydroxy-2-(3-hydroxyoxolan-2-yl)ethyl] (E)-3,7,11,15-tetramethylhexadec-2-enoate

[2-hydroxy-2-(3-hydroxyoxolan-2-yl)ethyl] (E)-3,7,11,15-tetramethylhexadec-2-enoate (PubChem CID 166695221) has the molecular formula C26H48O5 and a molecular weight of 440.67 g/mol. Its IUPAC name is [2-hydroxy-2-(3-hydroxyoxolan-2-yl)ethyl] (E)-3,7,11,15-tetramethylhexadec-2-enoate.

Molecular Properties

Compound Name[2-hydroxy-2-(3-hydroxyoxolan-2-yl)ethyl] (E)-3,7,11,15-tetramethylhexadec-2-enoate
PubChem CID166695221
Molecular FormulaC26H48O5
Molecular Weight440.67 g/mol
Exact Mass440.35
IUPAC Name[2-hydroxy-2-(3-hydroxyoxolan-2-yl)ethyl] (E)-3,7,11,15-tetramethylhexadec-2-enoate
SMILESC/C(=C\C(=O)OCC(O)C1OCCC1O)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C26H48O5/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)17-25(29)31-18-24(28)26-23(27)15-16-30-26/h17,19-21,23-24,26-28H,6-16,18H2,1-5H3/b22-17+
InChIKeyATGJZOYAJFCFMR-OQKWZONESA-N
XLogP5.43
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2-(3-hydroxyoxolan-2-yl)ethyl] (E)-3,7,11,15-tetramethylhexadec-2-enoate?
The IUPAC name of [2-hydroxy-2-(3-hydroxyoxolan-2-yl)ethyl] (E)-3,7,11,15-tetramethylhexadec-2-enoate (CID 166695221) is [2-hydroxy-2-(3-hydroxyoxolan-2-yl)ethyl] (E)-3,7,11,15-tetramethylhexadec-2-enoate.
What is the SMILES notation for [2-hydroxy-2-(3-hydroxyoxolan-2-yl)ethyl] (E)-3,7,11,15-tetramethylhexadec-2-enoate?
The canonical SMILES for [2-hydroxy-2-(3-hydroxyoxolan-2-yl)ethyl] (E)-3,7,11,15-tetramethylhexadec-2-enoate is C/C(=C\C(=O)OCC(O)C1OCCC1O)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of [2-hydroxy-2-(3-hydroxyoxolan-2-yl)ethyl] (E)-3,7,11,15-tetramethylhexadec-2-enoate?
The InChIKey is ATGJZOYAJFCFMR-OQKWZONESA-N. The full InChI is InChI=1S/C26H48O5/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)17-25(29)31-18-24(28)26-23(27)15-16-30-26/h17,19-21,23-24,26-28H,6-16,18H2,1-5H3/b22-17+.
What are the key properties of [2-hydroxy-2-(3-hydroxyoxolan-2-yl)ethyl] (E)-3,7,11,15-tetramethylhexadec-2-enoate?
[2-hydroxy-2-(3-hydroxyoxolan-2-yl)ethyl] (E)-3,7,11,15-tetramethylhexadec-2-enoate has a molecular weight of 440.67 g/mol, XLogP of 5.43, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2-(3-hydroxyoxolan-2-yl)ethyl] (E)-3,7,11,15-tetramethylhexadec-2-enoate is sourced from PubChem (CID 166695221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).