(5-acetyloxyoxolan-2-yl)methyl 4-methylbenzoate;ethane

C17H24O5 — CID 178006698

IUPAC(5-acetyloxyoxolan-2-yl)methyl 4-methylbenzoate;ethane
SMILESCC.CC(=O)OC1CCC(COC(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C15H18O5.C2H6/c1-10-3-5-12(6-4-10)15(17)18-9-13-7-8-14(20-13)19-11(2)16;1-2/h3-6,13-14H,7-9H2,1-2H3;1-2H3
InChIKeyLPBNBUDMVMXXPP-UHFFFAOYSA-N
MW308.37 g/mol
LogP3.25
Rot. Bonds4

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

(5-acetyloxyoxolan-2-yl)methyl 4-methylbenzoate;ethane (PubChem CID 178006698) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is (5-acetyloxyoxolan-2-yl)methyl 4-methylbenzoate;ethane.

Molecular Properties

Compound Name(5-acetyloxyoxolan-2-yl)methyl 4-methylbenzoate;ethane
PubChem CID178006698
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name(5-acetyloxyoxolan-2-yl)methyl 4-methylbenzoate;ethane
SMILESCC.CC(=O)OC1CCC(COC(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C15H18O5.C2H6/c1-10-3-5-12(6-4-10)15(17)18-9-13-7-8-14(20-13)19-11(2)16;1-2/h3-6,13-14H,7-9H2,1-2H3;1-2H3
InChIKeyLPBNBUDMVMXXPP-UHFFFAOYSA-N
XLogP3.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

acetic acid;(5-acetyloxyoxolan-2-yl)methyl 4-methylbenzoate
CID 170572386
(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
[(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
[(2R,3S)-3,5-dihydroxyoxolan-2-yl]methyl 4-methylbenzoate
CID 169437438
[(2R,3S,5R)-5-acetyloxy-3-fluorooxolan-2-yl]methyl 4-phenylbenzoate
CID 101236200
[(2S,3R,4R,5R)-4,5-dihydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 1273823
[(2S,3R)-5-methoxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 10992623
[(2S)-5-(acetyloxyamino)oxolan-2-yl]methyl benzoate
CID 137453027
ethane;ethyl 4-methylbenzoate
CID 142095143

Frequently Asked Questions

What is the IUPAC name of (5-acetyloxyoxolan-2-yl)methyl 4-methylbenzoate;ethane?
The IUPAC name of (5-acetyloxyoxolan-2-yl)methyl 4-methylbenzoate;ethane (CID 178006698) is (5-acetyloxyoxolan-2-yl)methyl 4-methylbenzoate;ethane.
What is the SMILES notation for (5-acetyloxyoxolan-2-yl)methyl 4-methylbenzoate;ethane?
The canonical SMILES for (5-acetyloxyoxolan-2-yl)methyl 4-methylbenzoate;ethane is CC.CC(=O)OC1CCC(COC(=O)c2ccc(C)cc2)O1.
What is the InChIKey of (5-acetyloxyoxolan-2-yl)methyl 4-methylbenzoate;ethane?
The InChIKey is LPBNBUDMVMXXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5.C2H6/c1-10-3-5-12(6-4-10)15(17)18-9-13-7-8-14(20-13)19-11(2)16;1-2/h3-6,13-14H,7-9H2,1-2H3;1-2H3.
What are the key properties of (5-acetyloxyoxolan-2-yl)methyl 4-methylbenzoate;ethane?
(5-acetyloxyoxolan-2-yl)methyl 4-methylbenzoate;ethane has a molecular weight of 308.37 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyloxyoxolan-2-yl)methyl 4-methylbenzoate;ethane is sourced from PubChem (CID 178006698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).