2,3-dihydroxypropyl 6-propan-2-ylhexadecanoate

C22H44O4 — CID 118542720

IUPAC2,3-dihydroxypropyl 6-propan-2-ylhexadecanoate
SMILESCCCCCCCCCCC(CCCCC(=O)OCC(O)CO)C(C)C
InChIInChI=1S/C22H44O4/c1-4-5-6-7-8-9-10-11-14-20(19(2)3)15-12-13-16-22(25)26-18-21(24)17-23/h19-21,23-24H,4-18H2,1-3H3
InChIKeyFBDZJWMLQHUEJC-UHFFFAOYSA-N
MW372.59 g/mol
LogP5.25
Rot. Bonds18

About 2,3-dihydroxypropyl 6-propan-2-ylhexadecanoate

2,3-dihydroxypropyl 6-propan-2-ylhexadecanoate (PubChem CID 118542720) has the molecular formula C22H44O4 and a molecular weight of 372.59 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 6-propan-2-ylhexadecanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 6-propan-2-ylhexadecanoate
PubChem CID118542720
Molecular FormulaC22H44O4
Molecular Weight372.59 g/mol
Exact Mass372.32
IUPAC Name2,3-dihydroxypropyl 6-propan-2-ylhexadecanoate
SMILESCCCCCCCCCCC(CCCCC(=O)OCC(O)CO)C(C)C
InChIInChI=1S/C22H44O4/c1-4-5-6-7-8-9-10-11-14-20(19(2)3)15-12-13-16-22(25)26-18-21(24)17-23/h19-21,23-24H,4-18H2,1-3H3
InChIKeyFBDZJWMLQHUEJC-UHFFFAOYSA-N
XLogP5.25
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.59
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxypropyl tetracosanoate
CID 14542801
2,3-dihydroxypropyl octadecanoate
CID 159321215
[(2S)-2,3-dihydroxypropyl] nonanoate
CID 70789772
2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate
CID 24698
2,3-dihydroxypropyl 16-octadecyltetratriacontanoate
CID 122583425
[(2R)-2,3-dihydroxypropyl] octanoate;ethane
CID 71627387
2,3-dihydroxypropyl octadecanoate;zinc
CID 87251976
2,3-dihydroxypropyl dodecanoate;ethanol
CID 158629488
2,3-dihydroxypropyl octadecanoate;polane
CID 173093514
2,3-dihydroxypropyl octanoate;ethane-1,2-diol
CID 175177364
2,3-dihydroxypropyl octadecanoate;ethane-1,2-diol
CID 87139616
20,21-dihydroxyhenicosanoic acid;2,3-dihydroxypropyl octadecanoate
CID 160672733

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 6-propan-2-ylhexadecanoate?
The IUPAC name of 2,3-dihydroxypropyl 6-propan-2-ylhexadecanoate (CID 118542720) is 2,3-dihydroxypropyl 6-propan-2-ylhexadecanoate.
What is the SMILES notation for 2,3-dihydroxypropyl 6-propan-2-ylhexadecanoate?
The canonical SMILES for 2,3-dihydroxypropyl 6-propan-2-ylhexadecanoate is CCCCCCCCCCC(CCCCC(=O)OCC(O)CO)C(C)C.
What is the InChIKey of 2,3-dihydroxypropyl 6-propan-2-ylhexadecanoate?
The InChIKey is FBDZJWMLQHUEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O4/c1-4-5-6-7-8-9-10-11-14-20(19(2)3)15-12-13-16-22(25)26-18-21(24)17-23/h19-21,23-24H,4-18H2,1-3H3.
What are the key properties of 2,3-dihydroxypropyl 6-propan-2-ylhexadecanoate?
2,3-dihydroxypropyl 6-propan-2-ylhexadecanoate has a molecular weight of 372.59 g/mol, XLogP of 5.25, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 6-propan-2-ylhexadecanoate is sourced from PubChem (CID 118542720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).