2,3-dihydroxypropyl 2-ethylhexanoate

C11H22O4 — CID 3017710

IUPAC2,3-dihydroxypropyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCC(O)CO
InChIInChI=1S/C11H22O4/c1-3-5-6-9(4-2)11(14)15-8-10(13)7-12/h9-10,12-13H,3-8H2,1-2H3
InChIKeyJPWUIQIFCDAWQX-UHFFFAOYSA-N
MW218.29 g/mol
LogP1.10
Rot. Bonds8

About 2,3-dihydroxypropyl 2-ethylhexanoate

2,3-dihydroxypropyl 2-ethylhexanoate (PubChem CID 3017710) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2-ethylhexanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 2-ethylhexanoate
PubChem CID3017710
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Name2,3-dihydroxypropyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCC(O)CO
InChIInChI=1S/C11H22O4/c1-3-5-6-9(4-2)11(14)15-8-10(13)7-12/h9-10,12-13H,3-8H2,1-2H3
InChIKeyJPWUIQIFCDAWQX-UHFFFAOYSA-N
XLogP1.10
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 2-ethylhexanoate?
The IUPAC name of 2,3-dihydroxypropyl 2-ethylhexanoate (CID 3017710) is 2,3-dihydroxypropyl 2-ethylhexanoate.
What is the SMILES notation for 2,3-dihydroxypropyl 2-ethylhexanoate?
The canonical SMILES for 2,3-dihydroxypropyl 2-ethylhexanoate is CCCCC(CC)C(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl 2-ethylhexanoate?
The InChIKey is JPWUIQIFCDAWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4/c1-3-5-6-9(4-2)11(14)15-8-10(13)7-12/h9-10,12-13H,3-8H2,1-2H3.
What are the key properties of 2,3-dihydroxypropyl 2-ethylhexanoate?
2,3-dihydroxypropyl 2-ethylhexanoate has a molecular weight of 218.29 g/mol, XLogP of 1.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2-ethylhexanoate is sourced from PubChem (CID 3017710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).