1,3-diethoxypropan-2-yl 2-ethylbenzoate

C16H24O4 — CID 141430139

IUPAC1,3-diethoxypropan-2-yl 2-ethylbenzoate
SMILESCCOCC(COCC)OC(=O)c1ccccc1CC
InChIInChI=1S/C16H24O4/c1-4-13-9-7-8-10-15(13)16(17)20-14(11-18-5-2)12-19-6-3/h7-10,14H,4-6,11-12H2,1-3H3
InChIKeyZEPSJSQVAUIQFO-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.85
Rot. Bonds9

About 1,3-diethoxypropan-2-yl 2-ethylbenzoate

1,3-diethoxypropan-2-yl 2-ethylbenzoate (PubChem CID 141430139) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 1,3-diethoxypropan-2-yl 2-ethylbenzoate.

Molecular Properties

Compound Name1,3-diethoxypropan-2-yl 2-ethylbenzoate
PubChem CID141430139
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name1,3-diethoxypropan-2-yl 2-ethylbenzoate
SMILESCCOCC(COCC)OC(=O)c1ccccc1CC
InChIInChI=1S/C16H24O4/c1-4-13-9-7-8-10-15(13)16(17)20-14(11-18-5-2)12-19-6-3/h7-10,14H,4-6,11-12H2,1-3H3
InChIKeyZEPSJSQVAUIQFO-UHFFFAOYSA-N
XLogP2.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-ethylbenzoyl) 2-ethylbenzoate
CID 15761038
4-O-butyl 1-O-(1,3-diethoxypropan-2-yl) 2-ethylbenzene-1,4-dicarboxylate
CID 141353538
[(2R)-1-amino-1-oxobutan-2-yl] 2-ethylbenzoate
CID 140582334
1-ethoxypropan-2-yl 2-sulfanylbenzoate
CID 107019199
2-[2-(2-ethylbenzoyl)oxypropoxy]propyl 2-ethylbenzoate
CID 23024581
acetic acid;ethyl 2-ethylbenzoate
CID 162337312
2-methylbutyl 2-ethylbenzoate
CID 175585284
1-hexoxyethyl 2-ethylbenzoate
CID 121375698
propan-2-yl 2-ethylbenzenecarboperoxoate
CID 90357464
1,3-dimethoxypropan-2-yl 2-propan-2-ylbenzoate
CID 171485491
ditricosan-12-yl benzene-1,2-dicarboxylate
CID 66936794
bis(6-ethyloctan-3-yl) benzene-1,2-dicarboxylate
CID 6424146

Frequently Asked Questions

What is the IUPAC name of 1,3-diethoxypropan-2-yl 2-ethylbenzoate?
The IUPAC name of 1,3-diethoxypropan-2-yl 2-ethylbenzoate (CID 141430139) is 1,3-diethoxypropan-2-yl 2-ethylbenzoate.
What is the SMILES notation for 1,3-diethoxypropan-2-yl 2-ethylbenzoate?
The canonical SMILES for 1,3-diethoxypropan-2-yl 2-ethylbenzoate is CCOCC(COCC)OC(=O)c1ccccc1CC.
What is the InChIKey of 1,3-diethoxypropan-2-yl 2-ethylbenzoate?
The InChIKey is ZEPSJSQVAUIQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-4-13-9-7-8-10-15(13)16(17)20-14(11-18-5-2)12-19-6-3/h7-10,14H,4-6,11-12H2,1-3H3.
What are the key properties of 1,3-diethoxypropan-2-yl 2-ethylbenzoate?
1,3-diethoxypropan-2-yl 2-ethylbenzoate has a molecular weight of 280.36 g/mol, XLogP of 2.85, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethoxypropan-2-yl 2-ethylbenzoate is sourced from PubChem (CID 141430139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).