[3-(acetyloxymethyl)phenyl]methyl 2-ethylbutanoate

C16H22O4 — CID 170293826

IUPAC[3-(acetyloxymethyl)phenyl]methyl 2-ethylbutanoate
SMILESCCC(CC)C(=O)OCc1cccc(COC(C)=O)c1
InChIInChI=1S/C16H22O4/c1-4-15(5-2)16(18)20-11-14-8-6-7-13(9-14)10-19-12(3)17/h6-9,15H,4-5,10-11H2,1-3H3
InChIKeyRHDSVEISQIEREE-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.23
Rot. Bonds7

About [3-(acetyloxymethyl)phenyl]methyl 2-ethylbutanoate

[3-(acetyloxymethyl)phenyl]methyl 2-ethylbutanoate (PubChem CID 170293826) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is [3-(acetyloxymethyl)phenyl]methyl 2-ethylbutanoate.

Molecular Properties

Compound Name[3-(acetyloxymethyl)phenyl]methyl 2-ethylbutanoate
PubChem CID170293826
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name[3-(acetyloxymethyl)phenyl]methyl 2-ethylbutanoate
SMILESCCC(CC)C(=O)OCc1cccc(COC(C)=O)c1
InChIInChI=1S/C16H22O4/c1-4-15(5-2)16(18)20-11-14-8-6-7-13(9-14)10-19-12(3)17/h6-9,15H,4-5,10-11H2,1-3H3
InChIKeyRHDSVEISQIEREE-UHFFFAOYSA-N
XLogP3.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-carbamoylphenyl)methyl 2-ethylbutanoate
CID 60562017
[3-(aminomethyl)phenyl]methyl acetate
CID 147642201
[2-(acetyloxymethyl)phenyl]methyl 2-methylpropanoate;ethane;[3-(2-methylpropanoyloxymethyl)phenyl]methyl 2-methylbutanoate
CID 162736962
pyridin-3-ylmethyl 2-ethylbutanoate
CID 78841882
benzyl acetate
CID 8785
[3-(methoxycarbonyloxymethyl)phenyl]methyl methyl carbonate
CID 23220275
[3-[(4-propoxyphenyl)methyl]phenyl]methyl acetate
CID 174570174
benzyl acetate;molecular nitrogen
CID 174861862
[6-(acetyloxymethyl)naphthalen-2-yl]methyl acetate
CID 57059015
benzyl acetate;carbamic acid
CID 159542161
[3-[[(4-butylphenyl)methylamino]methyl]phenyl]methyl acetate
CID 174388857
(3-isocyanatophenyl)methyl acetate
CID 15289353

Frequently Asked Questions

What is the IUPAC name of [3-(acetyloxymethyl)phenyl]methyl 2-ethylbutanoate?
The IUPAC name of [3-(acetyloxymethyl)phenyl]methyl 2-ethylbutanoate (CID 170293826) is [3-(acetyloxymethyl)phenyl]methyl 2-ethylbutanoate.
What is the SMILES notation for [3-(acetyloxymethyl)phenyl]methyl 2-ethylbutanoate?
The canonical SMILES for [3-(acetyloxymethyl)phenyl]methyl 2-ethylbutanoate is CCC(CC)C(=O)OCc1cccc(COC(C)=O)c1.
What is the InChIKey of [3-(acetyloxymethyl)phenyl]methyl 2-ethylbutanoate?
The InChIKey is RHDSVEISQIEREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-4-15(5-2)16(18)20-11-14-8-6-7-13(9-14)10-19-12(3)17/h6-9,15H,4-5,10-11H2,1-3H3.
What are the key properties of [3-(acetyloxymethyl)phenyl]methyl 2-ethylbutanoate?
[3-(acetyloxymethyl)phenyl]methyl 2-ethylbutanoate has a molecular weight of 278.35 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(acetyloxymethyl)phenyl]methyl 2-ethylbutanoate is sourced from PubChem (CID 170293826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).