1,3-dihydroxypropan-2-yl 4-methylbenzoate

C11H14O4 — CID 66621527

IUPAC1,3-dihydroxypropan-2-yl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC(CO)CO)cc1
InChIInChI=1S/C11H14O4/c1-8-2-4-9(5-3-8)11(14)15-10(6-12)7-13/h2-5,10,12-13H,6-7H2,1H3
InChIKeyGLNSGNORPUYMQA-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.51
Rot. Bonds4

About 1,3-dihydroxypropan-2-yl 4-methylbenzoate

1,3-dihydroxypropan-2-yl 4-methylbenzoate (PubChem CID 66621527) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl 4-methylbenzoate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl 4-methylbenzoate
PubChem CID66621527
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name1,3-dihydroxypropan-2-yl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC(CO)CO)cc1
InChIInChI=1S/C11H14O4/c1-8-2-4-9(5-3-8)11(14)15-10(6-12)7-13/h2-5,10,12-13H,6-7H2,1H3
InChIKeyGLNSGNORPUYMQA-UHFFFAOYSA-N
XLogP0.51
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methylbenzoyl)oxybutan-2-yl 4-methylbenzoate
CID 71272137
1-hydroxybutan-2-yl 4-hydroxybenzoate
CID 175013058
trimethyl-[2-(4-methylbenzoyl)oxybutyl]azanium
CID 54262739
butan-2-yl 4-methylbenzoate;ethane
CID 157040400
1-chloropropyl 4-methylbenzoate
CID 101290044
1-(4-methylphenoxy)ethyl 4-methylbenzoate
CID 159036002
bis(1,8-dihydroxyoctan-2-yl) benzene-1,4-dicarboxylate
CID 70212001
(1-hydroxy-3-methoxypropan-2-yl) benzoate
CID 54162892
2,3-dihydroxypropyl 4-(4-methylphenyl)benzoate
CID 71010789
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
[1-methoxyimino-1-(4-methylbenzoyl)oxypentan-3-yl] 4-methylbenzoate
CID 175038285

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl 4-methylbenzoate?
The IUPAC name of 1,3-dihydroxypropan-2-yl 4-methylbenzoate (CID 66621527) is 1,3-dihydroxypropan-2-yl 4-methylbenzoate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl 4-methylbenzoate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl 4-methylbenzoate is Cc1ccc(C(=O)OC(CO)CO)cc1.
What is the InChIKey of 1,3-dihydroxypropan-2-yl 4-methylbenzoate?
The InChIKey is GLNSGNORPUYMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-8-2-4-9(5-3-8)11(14)15-10(6-12)7-13/h2-5,10,12-13H,6-7H2,1H3.
What are the key properties of 1,3-dihydroxypropan-2-yl 4-methylbenzoate?
1,3-dihydroxypropan-2-yl 4-methylbenzoate has a molecular weight of 210.23 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-yl 4-methylbenzoate is sourced from PubChem (CID 66621527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).