acetic acid;(5-acetyloxyoxolan-2-yl)methyl 4-methylbenzoate

C17H22O7 — CID 170572386

IUPACacetic acid;(5-acetyloxyoxolan-2-yl)methyl 4-methylbenzoate
SMILESCC(=O)O.CC(=O)OC1CCC(COC(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C15H18O5.C2H4O2/c1-10-3-5-12(6-4-10)15(17)18-9-13-7-8-14(20-13)19-11(2)16;1-2(3)4/h3-6,13-14H,7-9H2,1-2H3;1H3,(H,3,4)
InChIKeyBRDWHEFRMMHVQC-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.31
Rot. Bonds4

About acetic acid;(5-acetyloxyoxolan-2-yl)methyl 4-methylbenzoate

acetic acid;(5-acetyloxyoxolan-2-yl)methyl 4-methylbenzoate (PubChem CID 170572386) has the molecular formula C17H22O7 and a molecular weight of 338.36 g/mol. Its IUPAC name is acetic acid;(5-acetyloxyoxolan-2-yl)methyl 4-methylbenzoate.

Molecular Properties

Compound Nameacetic acid;(5-acetyloxyoxolan-2-yl)methyl 4-methylbenzoate
PubChem CID170572386
Molecular FormulaC17H22O7
Molecular Weight338.36 g/mol
Exact Mass338.14
IUPAC Nameacetic acid;(5-acetyloxyoxolan-2-yl)methyl 4-methylbenzoate
SMILESCC(=O)O.CC(=O)OC1CCC(COC(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C15H18O5.C2H4O2/c1-10-3-5-12(6-4-10)15(17)18-9-13-7-8-14(20-13)19-11(2)16;1-2(3)4/h3-6,13-14H,7-9H2,1-2H3;1H3,(H,3,4)
InChIKeyBRDWHEFRMMHVQC-UHFFFAOYSA-N
XLogP2.31
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5-acetyloxyoxolan-2-yl)methyl 4-methylbenzoate;ethane
CID 178006698
(5-hydroxyoxolan-2-yl)methyl 4-methylbenzoate;N-methylmethanamine
CID 142544191
[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate
CID 22882839
[(2R,3R,4R)-5-acetyloxy-4-deuterio-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate
CID 11421436
[(2S)-5-(acetyloxyamino)oxolan-2-yl]methyl benzoate
CID 137453027
[(2R,3S,5R)-5-acetyloxy-3-fluorooxolan-2-yl]methyl 4-phenylbenzoate
CID 101236200
[(3S)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 147386319
[5-[[(2S,5S)-5-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxyoxolan-2-yl]methoxycarbonyl]-2,3-dihydroxyphenyl] 3,4,5-trihydroxybenzoate
CID 167164809
(4-acetyloxy-3-methoxy-5-methyloxolan-2-yl)methyl benzoate
CID 167200917
[(2R,3S)-3,5-dihydroxyoxolan-2-yl]methyl 4-methylbenzoate
CID 169437438
[(2S,3R,4R,5R)-4,5-dihydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 1273823
[(2R)-5-hydroxyoxolan-2-yl]methyl benzoate;propane-2,2-diol
CID 145051457

Frequently Asked Questions

What is the IUPAC name of acetic acid;(5-acetyloxyoxolan-2-yl)methyl 4-methylbenzoate?
The IUPAC name of acetic acid;(5-acetyloxyoxolan-2-yl)methyl 4-methylbenzoate (CID 170572386) is acetic acid;(5-acetyloxyoxolan-2-yl)methyl 4-methylbenzoate.
What is the SMILES notation for acetic acid;(5-acetyloxyoxolan-2-yl)methyl 4-methylbenzoate?
The canonical SMILES for acetic acid;(5-acetyloxyoxolan-2-yl)methyl 4-methylbenzoate is CC(=O)O.CC(=O)OC1CCC(COC(=O)c2ccc(C)cc2)O1.
What is the InChIKey of acetic acid;(5-acetyloxyoxolan-2-yl)methyl 4-methylbenzoate?
The InChIKey is BRDWHEFRMMHVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5.C2H4O2/c1-10-3-5-12(6-4-10)15(17)18-9-13-7-8-14(20-13)19-11(2)16;1-2(3)4/h3-6,13-14H,7-9H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;(5-acetyloxyoxolan-2-yl)methyl 4-methylbenzoate?
acetic acid;(5-acetyloxyoxolan-2-yl)methyl 4-methylbenzoate has a molecular weight of 338.36 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(5-acetyloxyoxolan-2-yl)methyl 4-methylbenzoate is sourced from PubChem (CID 170572386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).