[2-(acetyloxymethyl)phenyl]methyl 2-methylpropanoate;ethane;[3-(2-methylpropanoyloxymethyl)phenyl]methyl 2-methylbutanoate

C33H48O8 — CID 162736962

IUPAC[2-(acetyloxymethyl)phenyl]methyl 2-methylpropanoate;ethane;[3-(2-methylpropanoyloxymethyl)phenyl]methyl 2-methylbutanoate
SMILESCC.CC(=O)OCc1ccccc1COC(=O)C(C)C.CCC(C)C(=O)OCc1cccc(COC(=O)C(C)C)c1
InChIInChI=1S/C17H24O4.C14H18O4.C2H6/c1-5-13(4)17(19)21-11-15-8-6-7-14(9-15)10-20-16(18)12(2)3;1-10(2)14(16)18-9-13-7-5-4-6-12(13)8-17-11(3)15;1-2/h6-9,12-13H,5,10-11H2,1-4H3;4-7,10H,8-9H2,1-3H3;1-2H3
InChIKeyACJILQVOEWYZPE-UHFFFAOYSA-N
MW572.74 g/mol
LogP6.95
Rot. Bonds12

About [2-(acetyloxymethyl)phenyl]methyl 2-methylpropanoate;ethane;[3-(2-methylpropanoyloxymethyl)phenyl]methyl 2-methylbutanoate

[2-(acetyloxymethyl)phenyl]methyl 2-methylpropanoate;ethane;[3-(2-methylpropanoyloxymethyl)phenyl]methyl 2-methylbutanoate (PubChem CID 162736962) has the molecular formula C33H48O8 and a molecular weight of 572.74 g/mol. Its IUPAC name is [2-(acetyloxymethyl)phenyl]methyl 2-methylpropanoate;ethane;[3-(2-methylpropanoyloxymethyl)phenyl]methyl 2-methylbutanoate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)phenyl]methyl 2-methylpropanoate;ethane;[3-(2-methylpropanoyloxymethyl)phenyl]methyl 2-methylbutanoate
PubChem CID162736962
Molecular FormulaC33H48O8
Molecular Weight572.74 g/mol
Exact Mass572.33
IUPAC Name[2-(acetyloxymethyl)phenyl]methyl 2-methylpropanoate;ethane;[3-(2-methylpropanoyloxymethyl)phenyl]methyl 2-methylbutanoate
SMILESCC.CC(=O)OCc1ccccc1COC(=O)C(C)C.CCC(C)C(=O)OCc1cccc(COC(=O)C(C)C)c1
InChIInChI=1S/C17H24O4.C14H18O4.C2H6/c1-5-13(4)17(19)21-11-15-8-6-7-14(9-15)10-20-16(18)12(2)3;1-10(2)14(16)18-9-13-7-5-4-6-12(13)8-17-11(3)15;1-2/h6-9,12-13H,5,10-11H2,1-4H3;4-7,10H,8-9H2,1-3H3;1-2H3
InChIKeyACJILQVOEWYZPE-UHFFFAOYSA-N
XLogP6.95
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.74
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[3-(acetyloxymethyl)phenyl]methyl 2-ethylbutanoate
CID 170293826
[2-(bromomethyl)phenyl]methyl acetate
CID 14921817
[3-(aminomethyl)phenyl]methyl acetate
CID 147642201
[3-(2-methylpropanoylamino)phenyl]methyl 2-methylpropanoate
CID 58730762
benzyl acetate
CID 8785
(2-propylphenyl)methyl acetate
CID 18363688
2-[6-(2-methylbutanoyloxymethyl)naphthalen-2-yl]acetic acid
CID 163469482
[2-(acetyloxymethyl)phenyl] 2-methylpropanoate
CID 170949242
benzyl (2S,4R)-2,4-dimethyl-5-oxohexanoate
CID 160638130
(2-sulfanylphenyl)methyl acetate
CID 118370744
ethane;(2-methylphenyl)methyl acetate
CID 143177732
[4-(propan-2-yloxymethyl)phenyl]methyl 2-methylbutanoate
CID 70639906

Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)phenyl]methyl 2-methylpropanoate;ethane;[3-(2-methylpropanoyloxymethyl)phenyl]methyl 2-methylbutanoate?
The IUPAC name of [2-(acetyloxymethyl)phenyl]methyl 2-methylpropanoate;ethane;[3-(2-methylpropanoyloxymethyl)phenyl]methyl 2-methylbutanoate (CID 162736962) is [2-(acetyloxymethyl)phenyl]methyl 2-methylpropanoate;ethane;[3-(2-methylpropanoyloxymethyl)phenyl]methyl 2-methylbutanoate.
What is the SMILES notation for [2-(acetyloxymethyl)phenyl]methyl 2-methylpropanoate;ethane;[3-(2-methylpropanoyloxymethyl)phenyl]methyl 2-methylbutanoate?
The canonical SMILES for [2-(acetyloxymethyl)phenyl]methyl 2-methylpropanoate;ethane;[3-(2-methylpropanoyloxymethyl)phenyl]methyl 2-methylbutanoate is CC.CC(=O)OCc1ccccc1COC(=O)C(C)C.CCC(C)C(=O)OCc1cccc(COC(=O)C(C)C)c1.
What is the InChIKey of [2-(acetyloxymethyl)phenyl]methyl 2-methylpropanoate;ethane;[3-(2-methylpropanoyloxymethyl)phenyl]methyl 2-methylbutanoate?
The InChIKey is ACJILQVOEWYZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4.C14H18O4.C2H6/c1-5-13(4)17(19)21-11-15-8-6-7-14(9-15)10-20-16(18)12(2)3;1-10(2)14(16)18-9-13-7-5-4-6-12(13)8-17-11(3)15;1-2/h6-9,12-13H,5,10-11H2,1-4H3;4-7,10H,8-9H2,1-3H3;1-2H3.
What are the key properties of [2-(acetyloxymethyl)phenyl]methyl 2-methylpropanoate;ethane;[3-(2-methylpropanoyloxymethyl)phenyl]methyl 2-methylbutanoate?
[2-(acetyloxymethyl)phenyl]methyl 2-methylpropanoate;ethane;[3-(2-methylpropanoyloxymethyl)phenyl]methyl 2-methylbutanoate has a molecular weight of 572.74 g/mol, XLogP of 6.95, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)phenyl]methyl 2-methylpropanoate;ethane;[3-(2-methylpropanoyloxymethyl)phenyl]methyl 2-methylbutanoate is sourced from PubChem (CID 162736962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).