(2R)-2-[(2S)-1-(4-methylbenzoyl)oxybutan-2-yl]oxypropanoic acid

C15H20O5 — CID 143157473

IUPAC(2R)-2-[(2S)-1-(4-methylbenzoyl)oxybutan-2-yl]oxypropanoic acid
SMILESCC[C@@H](COC(=O)c1ccc(C)cc1)O[C@H](C)C(=O)O
InChIInChI=1S/C15H20O5/c1-4-13(20-11(3)14(16)17)9-19-15(18)12-7-5-10(2)6-8-12/h5-8,11,13H,4,9H2,1-3H3,(H,16,17)/t11-,13+/m1/s1
InChIKeyMGLQLDCVWQWGHA-YPMHNXCESA-N
MW280.32 g/mol
LogP2.42
Rot. Bonds7

About (2R)-2-[(2S)-1-(4-methylbenzoyl)oxybutan-2-yl]oxypropanoic acid

(2R)-2-[(2S)-1-(4-methylbenzoyl)oxybutan-2-yl]oxypropanoic acid (PubChem CID 143157473) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is (2R)-2-[(2S)-1-(4-methylbenzoyl)oxybutan-2-yl]oxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2S)-1-(4-methylbenzoyl)oxybutan-2-yl]oxypropanoic acid
PubChem CID143157473
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name(2R)-2-[(2S)-1-(4-methylbenzoyl)oxybutan-2-yl]oxypropanoic acid
SMILESCC[C@@H](COC(=O)c1ccc(C)cc1)O[C@H](C)C(=O)O
InChIInChI=1S/C15H20O5/c1-4-13(20-11(3)14(16)17)9-19-15(18)12-7-5-10(2)6-8-12/h5-8,11,13H,4,9H2,1-3H3,(H,16,17)/t11-,13+/m1/s1
InChIKeyMGLQLDCVWQWGHA-YPMHNXCESA-N
XLogP2.42
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetyloxybutyl 4-methylbenzoate;4-methylbenzoic acid
CID 145100214
2,3-bis[(4-methylbenzoyl)oxy]propanoic acid;ethane
CID 143935752
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
2-(1-dimethylphosphanyloxypropan-2-yloxy)butyl benzoate
CID 59227118
[4-hydroxy-2-(2-hydroxyethyl)butyl] 4-methylbenzoate
CID 54379511
2-phenoxybutyl 4-hydroxybenzoate
CID 19856968
butan-2-yl 4-methylbenzoate;ethane
CID 157040400
2-methylpropanoyloxymethyl 4-methylbenzoate
CID 153349811
2,3-dihydroxypropyl 4-(4-methylphenyl)benzoate
CID 71010789
ethyl 4-[hydroxy-(4-methylphenyl)methyl]benzoate
CID 138971712
trimethyl-[2-(4-methylbenzoyl)oxybutyl]azanium
CID 54262739

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-1-(4-methylbenzoyl)oxybutan-2-yl]oxypropanoic acid?
The IUPAC name of (2R)-2-[(2S)-1-(4-methylbenzoyl)oxybutan-2-yl]oxypropanoic acid (CID 143157473) is (2R)-2-[(2S)-1-(4-methylbenzoyl)oxybutan-2-yl]oxypropanoic acid.
What is the SMILES notation for (2R)-2-[(2S)-1-(4-methylbenzoyl)oxybutan-2-yl]oxypropanoic acid?
The canonical SMILES for (2R)-2-[(2S)-1-(4-methylbenzoyl)oxybutan-2-yl]oxypropanoic acid is CC[C@@H](COC(=O)c1ccc(C)cc1)O[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[(2S)-1-(4-methylbenzoyl)oxybutan-2-yl]oxypropanoic acid?
The InChIKey is MGLQLDCVWQWGHA-YPMHNXCESA-N. The full InChI is InChI=1S/C15H20O5/c1-4-13(20-11(3)14(16)17)9-19-15(18)12-7-5-10(2)6-8-12/h5-8,11,13H,4,9H2,1-3H3,(H,16,17)/t11-,13+/m1/s1.
What are the key properties of (2R)-2-[(2S)-1-(4-methylbenzoyl)oxybutan-2-yl]oxypropanoic acid?
(2R)-2-[(2S)-1-(4-methylbenzoyl)oxybutan-2-yl]oxypropanoic acid has a molecular weight of 280.32 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S)-1-(4-methylbenzoyl)oxybutan-2-yl]oxypropanoic acid is sourced from PubChem (CID 143157473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).