2,3-dihydroxypropyl 11-hexyl-13-oxooctadecanoate

C27H52O5 — CID 18920771

IUPAC2,3-dihydroxypropyl 11-hexyl-13-oxooctadecanoate
SMILESCCCCCCC(CCCCCCCCCC(=O)OCC(O)CO)CC(=O)CCCCC
InChIInChI=1S/C27H52O5/c1-3-5-7-14-17-24(21-25(29)19-13-6-4-2)18-15-11-9-8-10-12-16-20-27(31)32-23-26(30)22-28/h24,26,28,30H,3-23H2,1-2H3
InChIKeyBOZFYFNLZQJWJR-UHFFFAOYSA-N
MW456.71 g/mol
LogP6.52
Rot. Bonds24

About 2,3-dihydroxypropyl 11-hexyl-13-oxooctadecanoate

2,3-dihydroxypropyl 11-hexyl-13-oxooctadecanoate (PubChem CID 18920771) has the molecular formula C27H52O5 and a molecular weight of 456.71 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 11-hexyl-13-oxooctadecanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 11-hexyl-13-oxooctadecanoate
PubChem CID18920771
Molecular FormulaC27H52O5
Molecular Weight456.71 g/mol
Exact Mass456.38
IUPAC Name2,3-dihydroxypropyl 11-hexyl-13-oxooctadecanoate
SMILESCCCCCCC(CCCCCCCCCC(=O)OCC(O)CO)CC(=O)CCCCC
InChIInChI=1S/C27H52O5/c1-3-5-7-14-17-24(21-25(29)19-13-6-4-2)18-15-11-9-8-10-12-16-20-27(31)32-23-26(30)22-28/h24,26,28,30H,3-23H2,1-2H3
InChIKeyBOZFYFNLZQJWJR-UHFFFAOYSA-N
XLogP6.52
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.71
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxypropyl 16-octadecyltetratriacontanoate
CID 122583425
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
[(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
2,3-dihydroxypropyl 6-propan-2-ylhexadecanoate
CID 118542720

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 11-hexyl-13-oxooctadecanoate?
The IUPAC name of 2,3-dihydroxypropyl 11-hexyl-13-oxooctadecanoate (CID 18920771) is 2,3-dihydroxypropyl 11-hexyl-13-oxooctadecanoate.
What is the SMILES notation for 2,3-dihydroxypropyl 11-hexyl-13-oxooctadecanoate?
The canonical SMILES for 2,3-dihydroxypropyl 11-hexyl-13-oxooctadecanoate is CCCCCCC(CCCCCCCCCC(=O)OCC(O)CO)CC(=O)CCCCC.
What is the InChIKey of 2,3-dihydroxypropyl 11-hexyl-13-oxooctadecanoate?
The InChIKey is BOZFYFNLZQJWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O5/c1-3-5-7-14-17-24(21-25(29)19-13-6-4-2)18-15-11-9-8-10-12-16-20-27(31)32-23-26(30)22-28/h24,26,28,30H,3-23H2,1-2H3.
What are the key properties of 2,3-dihydroxypropyl 11-hexyl-13-oxooctadecanoate?
2,3-dihydroxypropyl 11-hexyl-13-oxooctadecanoate has a molecular weight of 456.71 g/mol, XLogP of 6.52, 24 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 11-hexyl-13-oxooctadecanoate is sourced from PubChem (CID 18920771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).