[(2S)-2,3-dihydroxypropyl] octanoate

C11H22O4 — CID 3085369

IUPAC[(2S)-2,3-dihydroxypropyl] octanoate
SMILESCCCCCCCC(=O)OC[C@@H](O)CO
InChIInChI=1S/C11H22O4/c1-2-3-4-5-6-7-11(14)15-9-10(13)8-12/h10,12-13H,2-9H2,1H3/t10-/m0/s1
InChIKeyGHBFNMLVSPCDGN-JTQLQIEISA-N
MW218.29 g/mol
LogP1.24
Rot. Bonds9

About [(2S)-2,3-dihydroxypropyl] octanoate

[(2S)-2,3-dihydroxypropyl] octanoate (PubChem CID 3085369) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is [(2S)-2,3-dihydroxypropyl] octanoate.

Molecular Properties

Compound Name[(2S)-2,3-dihydroxypropyl] octanoate
PubChem CID3085369
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Name[(2S)-2,3-dihydroxypropyl] octanoate
SMILESCCCCCCCC(=O)OC[C@@H](O)CO
InChIInChI=1S/C11H22O4/c1-2-3-4-5-6-7-11(14)15-9-10(13)8-12/h10,12-13H,2-9H2,1H3/t10-/m0/s1
InChIKeyGHBFNMLVSPCDGN-JTQLQIEISA-N
XLogP1.24
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 51.24
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

Tricaprylin
CID 10850
Glyceryl 1-monooctanoate
CID 3033877
Monostearin
CID 24699
Glycol monostearate
CID 24762
Propylene Glycol Monostearate
CID 14878
1-Decanoylglycerol
CID 92926
Sorbitan monooctadecanoate
CID 16218600
Monolaurin
CID 14871
Glyceryl Myristate
CID 79050
Hydroxycaprylic Acid
CID 94180
2-Palmitoylglycerol
CID 123409
Glyceryl 1,3-distearate
CID 101269

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,3-dihydroxypropyl] octanoate?
The IUPAC name of [(2S)-2,3-dihydroxypropyl] octanoate (CID 3085369) is [(2S)-2,3-dihydroxypropyl] octanoate.
What is the SMILES notation for [(2S)-2,3-dihydroxypropyl] octanoate?
The canonical SMILES for [(2S)-2,3-dihydroxypropyl] octanoate is CCCCCCCC(=O)OC[C@@H](O)CO.
What is the InChIKey of [(2S)-2,3-dihydroxypropyl] octanoate?
The InChIKey is GHBFNMLVSPCDGN-JTQLQIEISA-N. The full InChI is InChI=1S/C11H22O4/c1-2-3-4-5-6-7-11(14)15-9-10(13)8-12/h10,12-13H,2-9H2,1H3/t10-/m0/s1.
What are the key properties of [(2S)-2,3-dihydroxypropyl] octanoate?
[(2S)-2,3-dihydroxypropyl] octanoate has a molecular weight of 218.29 g/mol, XLogP of 1.24, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3-dihydroxypropyl] octanoate is sourced from PubChem (CID 3085369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).