[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] hexanoate

C15H30O8 — CID 169079692

IUPAC[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] hexanoate
SMILESCCCCCC(=O)OCC(O)COCC(O)COCC(O)CO
InChIInChI=1S/C15H30O8/c1-2-3-4-5-15(20)23-11-14(19)10-22-9-13(18)8-21-7-12(17)6-16/h12-14,16-19H,2-11H2,1H3
InChIKeyZUTXLETYWICDLF-UHFFFAOYSA-N
MW338.40 g/mol
LogP-0.78
Rot. Bonds15

About [3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] hexanoate

[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] hexanoate (PubChem CID 169079692) has the molecular formula C15H30O8 and a molecular weight of 338.40 g/mol. Its IUPAC name is [3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] hexanoate.

Molecular Properties

Compound Name[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] hexanoate
PubChem CID169079692
Molecular FormulaC15H30O8
Molecular Weight338.40 g/mol
Exact Mass338.19
IUPAC Name[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] hexanoate
SMILESCCCCCC(=O)OCC(O)COCC(O)COCC(O)CO
InChIInChI=1S/C15H30O8/c1-2-3-4-5-15(20)23-11-14(19)10-22-9-13(18)8-21-7-12(17)6-16/h12-14,16-19H,2-11H2,1H3
InChIKeyZUTXLETYWICDLF-UHFFFAOYSA-N
XLogP-0.78
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 5-0.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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
[(2R)-3-[(2S)-3-[(2S)-2,3-dihydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] (Z)-octadec-9-enoate
CID 99937659
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 nonanoate;ethoxyethane
CID 87991117
[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-octadecanoyloxypropoxy]-2-octadecanoyloxypropyl] octadecanoate
CID 72547310
2,3-dihydroxypropyl octanoate;ethane-1,2-diol
CID 175177364

Frequently Asked Questions

What is the IUPAC name of [3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] hexanoate?
The IUPAC name of [3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] hexanoate (CID 169079692) is [3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] hexanoate.
What is the SMILES notation for [3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] hexanoate?
The canonical SMILES for [3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] hexanoate is CCCCCC(=O)OCC(O)COCC(O)COCC(O)CO.
What is the InChIKey of [3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] hexanoate?
The InChIKey is ZUTXLETYWICDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O8/c1-2-3-4-5-15(20)23-11-14(19)10-22-9-13(18)8-21-7-12(17)6-16/h12-14,16-19H,2-11H2,1H3.
What are the key properties of [3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] hexanoate?
[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] hexanoate has a molecular weight of 338.40 g/mol, XLogP of -0.78, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] hexanoate is sourced from PubChem (CID 169079692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).