2,3-dihydroxypropyl octadecanoate;2-hydroxypropanoate

C24H47O7- — CID 22247043

IUPAC2,3-dihydroxypropyl octadecanoate;2-hydroxypropanoate
SMILESCC(O)C(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C21H42O4.C3H6O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22;1-2(4)3(5)6/h20,22-23H,2-19H2,1H3;2,4H,1H3,(H,5,6)/p-1
InChIKeyUESKBWLOSBQYHI-UHFFFAOYSA-M
MW447.63 g/mol
LogP3.26
Rot. Bonds20

About 2,3-dihydroxypropyl octadecanoate;2-hydroxypropanoate

2,3-dihydroxypropyl octadecanoate;2-hydroxypropanoate (PubChem CID 22247043) has the molecular formula C24H47O7- and a molecular weight of 447.63 g/mol. Its IUPAC name is 2,3-dihydroxypropyl octadecanoate;2-hydroxypropanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl octadecanoate;2-hydroxypropanoate
PubChem CID22247043
Molecular FormulaC24H47O7-
Molecular Weight447.63 g/mol
Exact Mass447.33
IUPAC Name2,3-dihydroxypropyl octadecanoate;2-hydroxypropanoate
SMILESCC(O)C(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C21H42O4.C3H6O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22;1-2(4)3(5)6/h20,22-23H,2-19H2,1H3;2,4H,1H3,(H,5,6)/p-1
InChIKeyUESKBWLOSBQYHI-UHFFFAOYSA-M
XLogP3.26
TPSA127.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.63
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 octadecanoate;zinc
CID 87251976
[(2R)-2,3-dihydroxypropyl] octanoate;ethane
CID 71627387
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
2,3-dihydroxypropyl 16-octadecyltetratriacontanoate
CID 122583425
2,3-dihydroxypropyl octadecanoate;tetradecanoic acid
CID 159840935

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl octadecanoate;2-hydroxypropanoate?
The IUPAC name of 2,3-dihydroxypropyl octadecanoate;2-hydroxypropanoate (CID 22247043) is 2,3-dihydroxypropyl octadecanoate;2-hydroxypropanoate.
What is the SMILES notation for 2,3-dihydroxypropyl octadecanoate;2-hydroxypropanoate?
The canonical SMILES for 2,3-dihydroxypropyl octadecanoate;2-hydroxypropanoate is CC(O)C(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl octadecanoate;2-hydroxypropanoate?
The InChIKey is UESKBWLOSBQYHI-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H42O4.C3H6O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22;1-2(4)3(5)6/h20,22-23H,2-19H2,1H3;2,4H,1H3,(H,5,6)/p-1.
What are the key properties of 2,3-dihydroxypropyl octadecanoate;2-hydroxypropanoate?
2,3-dihydroxypropyl octadecanoate;2-hydroxypropanoate has a molecular weight of 447.63 g/mol, XLogP of 3.26, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl octadecanoate;2-hydroxypropanoate is sourced from PubChem (CID 22247043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).