[3-(2-hexyldecoxy)-2-hydroxypropyl] 2-ethylhexanoate

C27H54O4 — CID 71398721

IUPAC[3-(2-hexyldecoxy)-2-hydroxypropyl] 2-ethylhexanoate
SMILESCCCCCCCCC(CCCCCC)COCC(O)COC(=O)C(CC)CCCC
InChIInChI=1S/C27H54O4/c1-5-9-12-14-15-17-19-24(18-16-13-10-6-2)21-30-22-26(28)23-31-27(29)25(8-4)20-11-7-3/h24-26,28H,5-23H2,1-4H3
InChIKeyNJFLNXLHQKMNHW-UHFFFAOYSA-N
MW442.73 g/mol
LogP7.46
Rot. Bonds23

About [3-(2-hexyldecoxy)-2-hydroxypropyl] 2-ethylhexanoate

[3-(2-hexyldecoxy)-2-hydroxypropyl] 2-ethylhexanoate (PubChem CID 71398721) has the molecular formula C27H54O4 and a molecular weight of 442.73 g/mol. Its IUPAC name is [3-(2-hexyldecoxy)-2-hydroxypropyl] 2-ethylhexanoate.

Molecular Properties

Compound Name[3-(2-hexyldecoxy)-2-hydroxypropyl] 2-ethylhexanoate
PubChem CID71398721
Molecular FormulaC27H54O4
Molecular Weight442.73 g/mol
Exact Mass442.40
IUPAC Name[3-(2-hexyldecoxy)-2-hydroxypropyl] 2-ethylhexanoate
SMILESCCCCCCCCC(CCCCCC)COCC(O)COC(=O)C(CC)CCCC
InChIInChI=1S/C27H54O4/c1-5-9-12-14-15-17-19-24(18-16-13-10-6-2)21-30-22-26(28)23-31-27(29)25(8-4)20-11-7-3/h24-26,28H,5-23H2,1-4H3
InChIKeyNJFLNXLHQKMNHW-UHFFFAOYSA-N
XLogP7.46
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.73
LogP ≤ 57.46
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

2-heptylundecyl 2-ethylhexanoate
CID 88536856
2-pentylundecyl 2-ethylhexanoate
CID 11462797
2,3-dihydroxypropyl 2-ethyldodecanoate
CID 175496101
2-decylhexadecyl 2-decyloctadecanoate
CID 139900333
[(2R)-3-[(2R)-2-ethylhexoxy]-2-hydroxypropyl] hexadecanoate
CID 76968327
2-methylpropyl 2-ethylnonanoate
CID 175297252
ethyl 2-ethyldocosanoate
CID 175304380
2,3-dihydroxypropyl 2-octylpentatriacontanoate
CID 174634384
[2-hydroxy-3-(2-octyldodecanoyloxy)propyl]-trimethylazanium
CID 11059639
2,3-dihydroxypropyl 2-hexadecylicosanoate
CID 175104838
[(2R)-2-hydroxypropyl] (2R)-2-ethylhexanoate
CID 93482323
CID 88753128
CID 88753128

Frequently Asked Questions

What is the IUPAC name of [3-(2-hexyldecoxy)-2-hydroxypropyl] 2-ethylhexanoate?
The IUPAC name of [3-(2-hexyldecoxy)-2-hydroxypropyl] 2-ethylhexanoate (CID 71398721) is [3-(2-hexyldecoxy)-2-hydroxypropyl] 2-ethylhexanoate.
What is the SMILES notation for [3-(2-hexyldecoxy)-2-hydroxypropyl] 2-ethylhexanoate?
The canonical SMILES for [3-(2-hexyldecoxy)-2-hydroxypropyl] 2-ethylhexanoate is CCCCCCCCC(CCCCCC)COCC(O)COC(=O)C(CC)CCCC.
What is the InChIKey of [3-(2-hexyldecoxy)-2-hydroxypropyl] 2-ethylhexanoate?
The InChIKey is NJFLNXLHQKMNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O4/c1-5-9-12-14-15-17-19-24(18-16-13-10-6-2)21-30-22-26(28)23-31-27(29)25(8-4)20-11-7-3/h24-26,28H,5-23H2,1-4H3.
What are the key properties of [3-(2-hexyldecoxy)-2-hydroxypropyl] 2-ethylhexanoate?
[3-(2-hexyldecoxy)-2-hydroxypropyl] 2-ethylhexanoate has a molecular weight of 442.73 g/mol, XLogP of 7.46, 23 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-hexyldecoxy)-2-hydroxypropyl] 2-ethylhexanoate is sourced from PubChem (CID 71398721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).