1,3-dimethoxypropan-2-yl 2-methylbenzoate

C13H18O4 — CID 141353535

IUPAC1,3-dimethoxypropan-2-yl 2-methylbenzoate
SMILESCOCC(COC)OC(=O)c1ccccc1C
InChIInChI=1S/C13H18O4/c1-10-6-4-5-7-12(10)13(14)17-11(8-15-2)9-16-3/h4-7,11H,8-9H2,1-3H3
InChIKeyHSHAHMDEODANST-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.81
Rot. Bonds6

About 1,3-dimethoxypropan-2-yl 2-methylbenzoate

1,3-dimethoxypropan-2-yl 2-methylbenzoate (PubChem CID 141353535) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 1,3-dimethoxypropan-2-yl 2-methylbenzoate.

Molecular Properties

Compound Name1,3-dimethoxypropan-2-yl 2-methylbenzoate
PubChem CID141353535
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name1,3-dimethoxypropan-2-yl 2-methylbenzoate
SMILESCOCC(COC)OC(=O)c1ccccc1C
InChIInChI=1S/C13H18O4/c1-10-6-4-5-7-12(10)13(14)17-11(8-15-2)9-16-3/h4-7,11H,8-9H2,1-3H3
InChIKeyHSHAHMDEODANST-UHFFFAOYSA-N
XLogP1.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-dimethoxypropan-2-yl 2-propan-2-ylbenzoate
CID 171485491
tetradecan-5-yl 2-methylbenzoate
CID 531583
1-aminopropyl 2-methylbenzoate
CID 174943529
[(2R)-4-methoxy-4-oxobutan-2-yl] 2-methylbenzoate
CID 75506552
[(2S)-2-benzoyloxy-3-methoxypropyl] benzoate
CID 14483657
(1-hydroxy-3-methoxypropan-2-yl) benzoate
CID 54162892
2-[2-[2-[2-(2-methylbenzoyl)oxypropoxy]propoxy]propoxy]propyl 2-methylbenzoate
CID 121375652
ethane;methane;methyl 2-methylbenzoate
CID 168902289
propyl 2-methylbenzoate
CID 23432654
[(2S)-but-3-en-2-yl] 2-methylbenzoate
CID 125489748
1-O-(1,3-dimethoxypropan-2-yl) 2-O-ethyl 4-methylbenzene-1,2-dicarboxylate
CID 141353503
bromo 2-methylbenzoate
CID 67185739

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxypropan-2-yl 2-methylbenzoate?
The IUPAC name of 1,3-dimethoxypropan-2-yl 2-methylbenzoate (CID 141353535) is 1,3-dimethoxypropan-2-yl 2-methylbenzoate.
What is the SMILES notation for 1,3-dimethoxypropan-2-yl 2-methylbenzoate?
The canonical SMILES for 1,3-dimethoxypropan-2-yl 2-methylbenzoate is COCC(COC)OC(=O)c1ccccc1C.
What is the InChIKey of 1,3-dimethoxypropan-2-yl 2-methylbenzoate?
The InChIKey is HSHAHMDEODANST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-10-6-4-5-7-12(10)13(14)17-11(8-15-2)9-16-3/h4-7,11H,8-9H2,1-3H3.
What are the key properties of 1,3-dimethoxypropan-2-yl 2-methylbenzoate?
1,3-dimethoxypropan-2-yl 2-methylbenzoate has a molecular weight of 238.28 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxypropan-2-yl 2-methylbenzoate is sourced from PubChem (CID 141353535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).