2-hydroxydodecyl hexadecanoate

C28H56O3 — CID 150178646

IUPAC2-hydroxydodecyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(O)CCCCCCCCCC
InChIInChI=1S/C28H56O3/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-28(30)31-26-27(29)24-22-20-18-12-10-8-6-4-2/h27,29H,3-26H2,1-2H3
InChIKeyFKYHSWVASZUWIG-UHFFFAOYSA-N
MW440.75 g/mol
LogP8.90
Rot. Bonds25

About 2-hydroxydodecyl hexadecanoate

2-hydroxydodecyl hexadecanoate (PubChem CID 150178646) has the molecular formula C28H56O3 and a molecular weight of 440.75 g/mol. Its IUPAC name is 2-hydroxydodecyl hexadecanoate.

Molecular Properties

Compound Name2-hydroxydodecyl hexadecanoate
PubChem CID150178646
Molecular FormulaC28H56O3
Molecular Weight440.75 g/mol
Exact Mass440.42
IUPAC Name2-hydroxydodecyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(O)CCCCCCCCCC
InChIInChI=1S/C28H56O3/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-28(30)31-26-27(29)24-22-20-18-12-10-8-6-4-2/h27,29H,3-26H2,1-2H3
InChIKeyFKYHSWVASZUWIG-UHFFFAOYSA-N
XLogP8.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.75
LogP ≤ 58.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxynonyl octanoate
CID 141214570
[(2R)-2-hydroxytriacontyl] (12S)-12-hydroxyoctadecanoate
CID 99712599
2-hydroxyhexyl icosanoate
CID 178043502
2-hydroxypentyl hexadecanoate
CID 178043487
2-hydroxypentyl heptanoate
CID 19808030
[(2R)-2-hydroxy-3-nonadecanoyloxypropyl] henicosanoate
CID 131800392
[(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate
CID 131799324
[(2R)-2-hydroxy-3-octanoyloxypropyl] pentadecanoate
CID 131799748
[(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131802658
(3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate
CID 19753453
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] heptadecanoate
CID 131800092
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] tetracosanoate
CID 131801713

Frequently Asked Questions

What is the IUPAC name of 2-hydroxydodecyl hexadecanoate?
The IUPAC name of 2-hydroxydodecyl hexadecanoate (CID 150178646) is 2-hydroxydodecyl hexadecanoate.
What is the SMILES notation for 2-hydroxydodecyl hexadecanoate?
The canonical SMILES for 2-hydroxydodecyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(O)CCCCCCCCCC.
What is the InChIKey of 2-hydroxydodecyl hexadecanoate?
The InChIKey is FKYHSWVASZUWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O3/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-28(30)31-26-27(29)24-22-20-18-12-10-8-6-4-2/h27,29H,3-26H2,1-2H3.
What are the key properties of 2-hydroxydodecyl hexadecanoate?
2-hydroxydodecyl hexadecanoate has a molecular weight of 440.75 g/mol, XLogP of 8.90, 25 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxydodecyl hexadecanoate is sourced from PubChem (CID 150178646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).