2,3-dihydroxypropyl 5-hydroxy-2-octyldodecanoate

C23H46O5 — CID 3085145

IUPAC2,3-dihydroxypropyl 5-hydroxy-2-octyldodecanoate
SMILESCCCCCCCCC(CCC(O)CCCCCCC)C(=O)OCC(O)CO
InChIInChI=1S/C23H46O5/c1-3-5-7-9-11-12-14-20(23(27)28-19-22(26)18-24)16-17-21(25)15-13-10-8-6-4-2/h20-22,24-26H,3-19H2,1-2H3
InChIKeyOBTIXPYWUOHRHI-UHFFFAOYSA-N
MW402.62 g/mol
LogP4.75
Rot. Bonds20

About 2,3-dihydroxypropyl 5-hydroxy-2-octyldodecanoate

2,3-dihydroxypropyl 5-hydroxy-2-octyldodecanoate (PubChem CID 3085145) has the molecular formula C23H46O5 and a molecular weight of 402.62 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 5-hydroxy-2-octyldodecanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 5-hydroxy-2-octyldodecanoate
PubChem CID3085145
Molecular FormulaC23H46O5
Molecular Weight402.62 g/mol
Exact Mass402.33
IUPAC Name2,3-dihydroxypropyl 5-hydroxy-2-octyldodecanoate
SMILESCCCCCCCCC(CCC(O)CCCCCCC)C(=O)OCC(O)CO
InChIInChI=1S/C23H46O5/c1-3-5-7-9-11-12-14-20(23(27)28-19-22(26)18-24)16-17-21(25)15-13-10-8-6-4-2/h20-22,24-26H,3-19H2,1-2H3
InChIKeyOBTIXPYWUOHRHI-UHFFFAOYSA-N
XLogP4.75
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.62
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 5-hydroxy-2-octyldodecanoate?
The IUPAC name of 2,3-dihydroxypropyl 5-hydroxy-2-octyldodecanoate (CID 3085145) is 2,3-dihydroxypropyl 5-hydroxy-2-octyldodecanoate.
What is the SMILES notation for 2,3-dihydroxypropyl 5-hydroxy-2-octyldodecanoate?
The canonical SMILES for 2,3-dihydroxypropyl 5-hydroxy-2-octyldodecanoate is CCCCCCCCC(CCC(O)CCCCCCC)C(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl 5-hydroxy-2-octyldodecanoate?
The InChIKey is OBTIXPYWUOHRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O5/c1-3-5-7-9-11-12-14-20(23(27)28-19-22(26)18-24)16-17-21(25)15-13-10-8-6-4-2/h20-22,24-26H,3-19H2,1-2H3.
What are the key properties of 2,3-dihydroxypropyl 5-hydroxy-2-octyldodecanoate?
2,3-dihydroxypropyl 5-hydroxy-2-octyldodecanoate has a molecular weight of 402.62 g/mol, XLogP of 4.75, 20 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 5-hydroxy-2-octyldodecanoate is sourced from PubChem (CID 3085145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).