2,3-dihydroxypropyl benzoate dibenzoate

C24H22O8-2 — CID 20976561

IUPAC2,3-dihydroxypropyl benzoate dibenzoate
SMILESO=C(OCC(O)CO)c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1
InChIInChI=1S/C10H12O4.2C7H6O2/c11-6-9(12)7-14-10(13)8-4-2-1-3-5-8;2*8-7(9)6-4-2-1-3-5-6/h1-5,9,11-12H,6-7H2;2*1-5H,(H,8,9)/p-2
InChIKeyPNMBFEWDRUUHKZ-UHFFFAOYSA-L
MW438.43 g/mol
LogP0.30
Rot. Bonds6

About 2,3-dihydroxypropyl benzoate dibenzoate

2,3-dihydroxypropyl benzoate dibenzoate (PubChem CID 20976561) has the molecular formula C24H22O8-2 and a molecular weight of 438.43 g/mol. Its IUPAC name is 2,3-dihydroxypropyl benzoate dibenzoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl benzoate dibenzoate
PubChem CID20976561
Molecular FormulaC24H22O8-2
Molecular Weight438.43 g/mol
Exact Mass438.13
IUPAC Name2,3-dihydroxypropyl benzoate dibenzoate
SMILESO=C(OCC(O)CO)c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1
InChIInChI=1S/C10H12O4.2C7H6O2/c11-6-9(12)7-14-10(13)8-4-2-1-3-5-8;2*8-7(9)6-4-2-1-3-5-6/h1-5,9,11-12H,6-7H2;2*1-5H,(H,8,9)/p-2
InChIKeyPNMBFEWDRUUHKZ-UHFFFAOYSA-L
XLogP0.30
TPSA147.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(2,3-dihydroxypropoxy)-2-oxoethyl] benzoate
CID 118915907
[(2S)-3-bromo-2-hydroxypropyl] benzoate
CID 102158882
[(2R)-3-bromo-2-hydroxypropyl] benzoate
CID 102180802
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
2,3-dihydroxypropyl 4-phenylmethoxybenzoate
CID 71423626
2,3-dihydroxypropyl 4-(4-methylphenyl)benzoate
CID 71010789
[(2R)-2-hydroxypent-4-enyl] benzoate
CID 11106524
2,3-dihydroxypropyl 4-propan-2-ylbenzoate
CID 155624588
[(2S,3R,4S,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 24838313
[(2R,3R,4R,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 14018806
[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl] benzoate
CID 5134016
[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 4-aminobenzoate
CID 101131908

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl benzoate dibenzoate?
The IUPAC name of 2,3-dihydroxypropyl benzoate dibenzoate (CID 20976561) is 2,3-dihydroxypropyl benzoate dibenzoate.
What is the SMILES notation for 2,3-dihydroxypropyl benzoate dibenzoate?
The canonical SMILES for 2,3-dihydroxypropyl benzoate dibenzoate is O=C(OCC(O)CO)c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.
What is the InChIKey of 2,3-dihydroxypropyl benzoate dibenzoate?
The InChIKey is PNMBFEWDRUUHKZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H12O4.2C7H6O2/c11-6-9(12)7-14-10(13)8-4-2-1-3-5-8;2*8-7(9)6-4-2-1-3-5-6/h1-5,9,11-12H,6-7H2;2*1-5H,(H,8,9)/p-2.
What are the key properties of 2,3-dihydroxypropyl benzoate dibenzoate?
2,3-dihydroxypropyl benzoate dibenzoate has a molecular weight of 438.43 g/mol, XLogP of 0.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl benzoate dibenzoate is sourced from PubChem (CID 20976561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).