2-acetyloxybutyl 4-methylbenzoate;4-methylbenzoic acid

C22H26O6 — CID 145100214

IUPAC2-acetyloxybutyl 4-methylbenzoate;4-methylbenzoic acid
SMILESCCC(COC(=O)c1ccc(C)cc1)OC(C)=O.Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H18O4.C8H8O2/c1-4-13(18-11(3)15)9-17-14(16)12-7-5-10(2)6-8-12;1-6-2-4-7(5-3-6)8(9)10/h5-8,13H,4,9H2,1-3H3;2-5H,1H3,(H,9,10)
InChIKeyOGFONWAOFKZAPG-UHFFFAOYSA-N
MW386.44 g/mol
LogP4.19
Rot. Bonds6

About 2-acetyloxybutyl 4-methylbenzoate;4-methylbenzoic acid

2-acetyloxybutyl 4-methylbenzoate;4-methylbenzoic acid (PubChem CID 145100214) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is 2-acetyloxybutyl 4-methylbenzoate;4-methylbenzoic acid.

Molecular Properties

Compound Name2-acetyloxybutyl 4-methylbenzoate;4-methylbenzoic acid
PubChem CID145100214
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name2-acetyloxybutyl 4-methylbenzoate;4-methylbenzoic acid
SMILESCCC(COC(=O)c1ccc(C)cc1)OC(C)=O.Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H18O4.C8H8O2/c1-4-13(18-11(3)15)9-17-14(16)12-7-5-10(2)6-8-12;1-6-2-4-7(5-3-6)8(9)10/h5-8,13H,4,9H2,1-3H3;2-5H,1H3,(H,9,10)
InChIKeyOGFONWAOFKZAPG-UHFFFAOYSA-N
XLogP4.19
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(2S)-1-(4-methylbenzoyl)oxybutan-2-yl]oxypropanoic acid
CID 143157473
2,3-bis[(4-methylbenzoyl)oxy]propanoic acid;ethane
CID 143935752
bis[(2S)-2-acetyloxypropyl] benzene-1,4-dicarboxylate
CID 67865625
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
4-[2-[1,2-bis[(4-carboxybenzoyl)oxy]ethoxy]-2-(4-carboxybenzoyl)oxyethoxy]carbonylbenzoic acid
CID 22286643
4-[2,2-bis(diethylamino)ethoxycarbonyl]benzoic acid
CID 141458660
4-(2-methylpentoxycarbonyl)benzoic acid
CID 174193662
acetic acid;4-methylbenzoic acid
CID 68925030
4-(1-acetyloxyethyl)benzoic acid
CID 57306237
[(2R,4S)-4,5-diacetyloxy-2-hydroxypentyl] benzoate
CID 20598918
trimethyl-[2-(4-methylbenzoyl)oxybutyl]azanium
CID 54262739

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxybutyl 4-methylbenzoate;4-methylbenzoic acid?
The IUPAC name of 2-acetyloxybutyl 4-methylbenzoate;4-methylbenzoic acid (CID 145100214) is 2-acetyloxybutyl 4-methylbenzoate;4-methylbenzoic acid.
What is the SMILES notation for 2-acetyloxybutyl 4-methylbenzoate;4-methylbenzoic acid?
The canonical SMILES for 2-acetyloxybutyl 4-methylbenzoate;4-methylbenzoic acid is CCC(COC(=O)c1ccc(C)cc1)OC(C)=O.Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 2-acetyloxybutyl 4-methylbenzoate;4-methylbenzoic acid?
The InChIKey is OGFONWAOFKZAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4.C8H8O2/c1-4-13(18-11(3)15)9-17-14(16)12-7-5-10(2)6-8-12;1-6-2-4-7(5-3-6)8(9)10/h5-8,13H,4,9H2,1-3H3;2-5H,1H3,(H,9,10).
What are the key properties of 2-acetyloxybutyl 4-methylbenzoate;4-methylbenzoic acid?
2-acetyloxybutyl 4-methylbenzoate;4-methylbenzoic acid has a molecular weight of 386.44 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxybutyl 4-methylbenzoate;4-methylbenzoic acid is sourced from PubChem (CID 145100214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).