2,3-dihydroxypropyl 4-propan-2-ylbenzoate

C13H18O4 — CID 155624588

IUPAC2,3-dihydroxypropyl 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)OCC(O)CO)cc1
InChIInChI=1S/C13H18O4/c1-9(2)10-3-5-11(6-4-10)13(16)17-8-12(15)7-14/h3-6,9,12,14-15H,7-8H2,1-2H3
InChIKeyARKZEFJWBAJDLM-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.32
Rot. Bonds5

About 2,3-dihydroxypropyl 4-propan-2-ylbenzoate

2,3-dihydroxypropyl 4-propan-2-ylbenzoate (PubChem CID 155624588) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 4-propan-2-ylbenzoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 4-propan-2-ylbenzoate
PubChem CID155624588
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name2,3-dihydroxypropyl 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)OCC(O)CO)cc1
InChIInChI=1S/C13H18O4/c1-9(2)10-3-5-11(6-4-10)13(16)17-8-12(15)7-14/h3-6,9,12,14-15H,7-8H2,1-2H3
InChIKeyARKZEFJWBAJDLM-UHFFFAOYSA-N
XLogP1.32
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydroxypropyl 4-(4-methylphenyl)benzoate
CID 71010789
[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 4-aminobenzoate
CID 101131908
(2-amino-2-oxoethyl) 4-propan-2-ylbenzoate
CID 2505465
2,3-dihydroxypropyl 4-aminobenzoate;N,N,4-trimethylaniline
CID 91007608
ethane;propyl 4-propan-2-ylbenzoate
CID 164925093
2,3-dihydroxypropyl benzoate dibenzoate
CID 20976561
2-[4-(dimethylcarbamoyl)phenyl]propyl 4-propan-2-ylbenzoate
CID 155243194
prop-2-ynyl 4-propan-2-ylbenzoate
CID 58591842
ethane;(2-hydroxy-3-methoxypropyl) 4-aminobenzoate
CID 168916460
2,3-dihydroxypropyl 4-phenylmethoxybenzoate
CID 71423626
2-methylpropyl 4-aminobenzoate
CID 23616374
[3-(4-fluorobenzoyl)oxy-2-hydroxypropyl] 4-fluorobenzoate
CID 19753341

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 4-propan-2-ylbenzoate?
The IUPAC name of 2,3-dihydroxypropyl 4-propan-2-ylbenzoate (CID 155624588) is 2,3-dihydroxypropyl 4-propan-2-ylbenzoate.
What is the SMILES notation for 2,3-dihydroxypropyl 4-propan-2-ylbenzoate?
The canonical SMILES for 2,3-dihydroxypropyl 4-propan-2-ylbenzoate is CC(C)c1ccc(C(=O)OCC(O)CO)cc1.
What is the InChIKey of 2,3-dihydroxypropyl 4-propan-2-ylbenzoate?
The InChIKey is ARKZEFJWBAJDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-9(2)10-3-5-11(6-4-10)13(16)17-8-12(15)7-14/h3-6,9,12,14-15H,7-8H2,1-2H3.
What are the key properties of 2,3-dihydroxypropyl 4-propan-2-ylbenzoate?
2,3-dihydroxypropyl 4-propan-2-ylbenzoate has a molecular weight of 238.28 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 4-propan-2-ylbenzoate is sourced from PubChem (CID 155624588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).