3-(4-methylbenzoyl)oxybutan-2-yl 4-methylbenzoate

C20H22O4 — CID 71272137

IUPAC3-(4-methylbenzoyl)oxybutan-2-yl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC(C)C(C)OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H22O4/c1-13-5-9-17(10-6-13)19(21)23-15(3)16(4)24-20(22)18-11-7-14(2)8-12-18/h5-12,15-16H,1-4H3
InChIKeyXBXOCFZGZQPDQV-UHFFFAOYSA-N
MW326.39 g/mol
LogP4.09
Rot. Bonds5

About 3-(4-methylbenzoyl)oxybutan-2-yl 4-methylbenzoate

3-(4-methylbenzoyl)oxybutan-2-yl 4-methylbenzoate (PubChem CID 71272137) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is 3-(4-methylbenzoyl)oxybutan-2-yl 4-methylbenzoate.

Molecular Properties

Compound Name3-(4-methylbenzoyl)oxybutan-2-yl 4-methylbenzoate
PubChem CID71272137
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name3-(4-methylbenzoyl)oxybutan-2-yl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC(C)C(C)OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H22O4/c1-13-5-9-17(10-6-13)19(21)23-15(3)16(4)24-20(22)18-11-7-14(2)8-12-18/h5-12,15-16H,1-4H3
InChIKeyXBXOCFZGZQPDQV-UHFFFAOYSA-N
XLogP4.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylphenoxy)ethyl 4-methylbenzoate
CID 159036002
butan-2-yl 4-methylbenzoate;ethane
CID 157040400
1,3-dihydroxypropan-2-yl 4-methylbenzoate
CID 66621527
5,6,9-trimethyldecan-2-yl 4-methylbenzoate
CID 144725619
[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 40728613
2-amino-5-(4-methylbenzoyl)oxyhexanoic acid
CID 178040029
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-aminobenzoate
CID 51980309
propan-2-yl 4-[(4-methylbenzoyl)amino]benzoate
CID 718345
1-chloropropyl 4-methylbenzoate
CID 101290044
methyl 4-methylbenzoate
CID 7455
methyl 4-methylbenzoate
CID 91113291

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylbenzoyl)oxybutan-2-yl 4-methylbenzoate?
The IUPAC name of 3-(4-methylbenzoyl)oxybutan-2-yl 4-methylbenzoate (CID 71272137) is 3-(4-methylbenzoyl)oxybutan-2-yl 4-methylbenzoate.
What is the SMILES notation for 3-(4-methylbenzoyl)oxybutan-2-yl 4-methylbenzoate?
The canonical SMILES for 3-(4-methylbenzoyl)oxybutan-2-yl 4-methylbenzoate is Cc1ccc(C(=O)OC(C)C(C)OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 3-(4-methylbenzoyl)oxybutan-2-yl 4-methylbenzoate?
The InChIKey is XBXOCFZGZQPDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-13-5-9-17(10-6-13)19(21)23-15(3)16(4)24-20(22)18-11-7-14(2)8-12-18/h5-12,15-16H,1-4H3.
What are the key properties of 3-(4-methylbenzoyl)oxybutan-2-yl 4-methylbenzoate?
3-(4-methylbenzoyl)oxybutan-2-yl 4-methylbenzoate has a molecular weight of 326.39 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylbenzoyl)oxybutan-2-yl 4-methylbenzoate is sourced from PubChem (CID 71272137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).