[(2R)-3-[(2R)-2-ethylhexoxy]-2-hydroxypropyl] hexadecanoate

C27H54O4 — CID 76968327

IUPAC[(2R)-3-[(2R)-2-ethylhexoxy]-2-hydroxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC[C@H](CC)CCCC
InChIInChI=1S/C27H54O4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-21-27(29)31-24-26(28)23-30-22-25(6-3)20-8-5-2/h25-26,28H,4-24H2,1-3H3/t25-,26-/m1/s1
InChIKeyFYFBAZOROQDDTN-CLJLJLNGSA-N
MW442.73 g/mol
LogP7.60
Rot. Bonds24

About [(2R)-3-[(2R)-2-ethylhexoxy]-2-hydroxypropyl] hexadecanoate

[(2R)-3-[(2R)-2-ethylhexoxy]-2-hydroxypropyl] hexadecanoate (PubChem CID 76968327) has the molecular formula C27H54O4 and a molecular weight of 442.73 g/mol. Its IUPAC name is [(2R)-3-[(2R)-2-ethylhexoxy]-2-hydroxypropyl] hexadecanoate.

Molecular Properties

Compound Name[(2R)-3-[(2R)-2-ethylhexoxy]-2-hydroxypropyl] hexadecanoate
PubChem CID76968327
Molecular FormulaC27H54O4
Molecular Weight442.73 g/mol
Exact Mass442.40
IUPAC Name[(2R)-3-[(2R)-2-ethylhexoxy]-2-hydroxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC[C@H](CC)CCCC
InChIInChI=1S/C27H54O4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-21-27(29)31-24-26(28)23-30-22-25(6-3)20-8-5-2/h25-26,28H,4-24H2,1-3H3/t25-,26-/m1/s1
InChIKeyFYFBAZOROQDDTN-CLJLJLNGSA-N
XLogP7.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.73
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
2-ethylhexyl 9-ethyloctadecanoate
CID 166859369
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
2-ethylhexadecyl octadecanoate
CID 23363420
2-ethylundecyl nonanoate
CID 176969573
[(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131802658
[(2R)-2-hydroxy-3-octanoyloxypropyl] pentadecanoate
CID 131799748
(3-heptadecanoyloxy-2-hydroxypropyl) octadecanoate
CID 178202109
[(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate
CID 131799324
(3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate
CID 19753453
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] heptadecanoate
CID 131800092

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(2R)-2-ethylhexoxy]-2-hydroxypropyl] hexadecanoate?
The IUPAC name of [(2R)-3-[(2R)-2-ethylhexoxy]-2-hydroxypropyl] hexadecanoate (CID 76968327) is [(2R)-3-[(2R)-2-ethylhexoxy]-2-hydroxypropyl] hexadecanoate.
What is the SMILES notation for [(2R)-3-[(2R)-2-ethylhexoxy]-2-hydroxypropyl] hexadecanoate?
The canonical SMILES for [(2R)-3-[(2R)-2-ethylhexoxy]-2-hydroxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC[C@H](CC)CCCC.
What is the InChIKey of [(2R)-3-[(2R)-2-ethylhexoxy]-2-hydroxypropyl] hexadecanoate?
The InChIKey is FYFBAZOROQDDTN-CLJLJLNGSA-N. The full InChI is InChI=1S/C27H54O4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-21-27(29)31-24-26(28)23-30-22-25(6-3)20-8-5-2/h25-26,28H,4-24H2,1-3H3/t25-,26-/m1/s1.
What are the key properties of [(2R)-3-[(2R)-2-ethylhexoxy]-2-hydroxypropyl] hexadecanoate?
[(2R)-3-[(2R)-2-ethylhexoxy]-2-hydroxypropyl] hexadecanoate has a molecular weight of 442.73 g/mol, XLogP of 7.60, 24 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[(2R)-2-ethylhexoxy]-2-hydroxypropyl] hexadecanoate is sourced from PubChem (CID 76968327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).