2,3-bis[(4-methylbenzoyl)oxy]propanoic acid;ethane

C21H24O6 — CID 143935752

IUPAC2,3-bis[(4-methylbenzoyl)oxy]propanoic acid;ethane
SMILESCC.Cc1ccc(C(=O)OCC(OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C19H18O6.C2H6/c1-12-3-7-14(8-4-12)18(22)24-11-16(17(20)21)25-19(23)15-9-5-13(2)6-10-15;1-2/h3-10,16H,11H2,1-2H3,(H,20,21);1-2H3
InChIKeyBSTQDNXCQKQDMX-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.80
Rot. Bonds6

About 2,3-bis[(4-methylbenzoyl)oxy]propanoic acid;ethane

2,3-bis[(4-methylbenzoyl)oxy]propanoic acid;ethane (PubChem CID 143935752) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is 2,3-bis[(4-methylbenzoyl)oxy]propanoic acid;ethane.

Molecular Properties

Compound Name2,3-bis[(4-methylbenzoyl)oxy]propanoic acid;ethane
PubChem CID143935752
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name2,3-bis[(4-methylbenzoyl)oxy]propanoic acid;ethane
SMILESCC.Cc1ccc(C(=O)OCC(OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C19H18O6.C2H6/c1-12-3-7-14(8-4-12)18(22)24-11-16(17(20)21)25-19(23)15-9-5-13(2)6-10-15;1-2/h3-10,16H,11H2,1-2H3,(H,20,21);1-2H3
InChIKeyBSTQDNXCQKQDMX-UHFFFAOYSA-N
XLogP3.80
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

carbon dioxide;(2S)-2-(4-methoxybenzoyl)oxy-3-(4-methylbenzoyl)oxypropanoic acid
CID 123814463
2-(4-methylbenzoyl)oxy-4-oxobutanoic acid
CID 151909277
ethane;ethyl 4-methylbenzoate
CID 142095143
carbon dioxide;(2R)-2-[4-(hydroxymethyl)benzoyl]oxy-3-(4-methoxybenzoyl)oxypropanoic acid
CID 157483415
2,3-bis[(4-methylbenzoyl)oxy]pentanoic acid
CID 169173858
[4-hydroxy-2-(2-hydroxyethyl)butyl] 4-methylbenzoate
CID 54379511
(2R)-2-[(2S)-1-(4-methylbenzoyl)oxybutan-2-yl]oxypropanoic acid
CID 143157473
butan-2-yl 4-methylbenzoate;ethane
CID 157040400
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
3-(4-methylbenzoyl)oxybutan-2-yl 4-methylbenzoate
CID 71272137
2,3-dihydroxypropyl 4-(4-methylphenyl)benzoate
CID 71010789
2-acetyloxybutyl 4-methylbenzoate;4-methylbenzoic acid
CID 145100214

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(4-methylbenzoyl)oxy]propanoic acid;ethane?
The IUPAC name of 2,3-bis[(4-methylbenzoyl)oxy]propanoic acid;ethane (CID 143935752) is 2,3-bis[(4-methylbenzoyl)oxy]propanoic acid;ethane.
What is the SMILES notation for 2,3-bis[(4-methylbenzoyl)oxy]propanoic acid;ethane?
The canonical SMILES for 2,3-bis[(4-methylbenzoyl)oxy]propanoic acid;ethane is CC.Cc1ccc(C(=O)OCC(OC(=O)c2ccc(C)cc2)C(=O)O)cc1.
What is the InChIKey of 2,3-bis[(4-methylbenzoyl)oxy]propanoic acid;ethane?
The InChIKey is BSTQDNXCQKQDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O6.C2H6/c1-12-3-7-14(8-4-12)18(22)24-11-16(17(20)21)25-19(23)15-9-5-13(2)6-10-15;1-2/h3-10,16H,11H2,1-2H3,(H,20,21);1-2H3.
What are the key properties of 2,3-bis[(4-methylbenzoyl)oxy]propanoic acid;ethane?
2,3-bis[(4-methylbenzoyl)oxy]propanoic acid;ethane has a molecular weight of 372.42 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(4-methylbenzoyl)oxy]propanoic acid;ethane is sourced from PubChem (CID 143935752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).