[2-(acetyloxymethyl)-2-(hydroxymethyl)butyl] 2-(3-methylphenyl)benzoate

C22H26O5 — CID 147337065

IUPAC[2-(acetyloxymethyl)-2-(hydroxymethyl)butyl] 2-(3-methylphenyl)benzoate
SMILESCCC(CO)(COC(C)=O)COC(=O)c1ccccc1-c1cccc(C)c1
InChIInChI=1S/C22H26O5/c1-4-22(13-23,14-26-17(3)24)15-27-21(25)20-11-6-5-10-19(20)18-9-7-8-16(2)12-18/h5-12,23H,4,13-15H2,1-3H3
InChIKeyDCTHGOPYQKMUKX-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.77
Rot. Bonds8

About [2-(acetyloxymethyl)-2-(hydroxymethyl)butyl] 2-(3-methylphenyl)benzoate

[2-(acetyloxymethyl)-2-(hydroxymethyl)butyl] 2-(3-methylphenyl)benzoate (PubChem CID 147337065) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-2-(hydroxymethyl)butyl] 2-(3-methylphenyl)benzoate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-2-(hydroxymethyl)butyl] 2-(3-methylphenyl)benzoate
PubChem CID147337065
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Name[2-(acetyloxymethyl)-2-(hydroxymethyl)butyl] 2-(3-methylphenyl)benzoate
SMILESCCC(CO)(COC(C)=O)COC(=O)c1ccccc1-c1cccc(C)c1
InChIInChI=1S/C22H26O5/c1-4-22(13-23,14-26-17(3)24)15-27-21(25)20-11-6-5-10-19(20)18-9-7-8-16(2)12-18/h5-12,23H,4,13-15H2,1-3H3
InChIKeyDCTHGOPYQKMUKX-UHFFFAOYSA-N
XLogP3.77
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(4-methylphenyl)benzoate
CID 10922668
2,2-bis(acetyloxymethyl)butyl benzoate
CID 20870645
2-bromo-1-[2-(3-methylphenyl)phenyl]ethanone
CID 87884829
[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-phenylbenzoate
CID 7229156
1-methyl-3-(2-prop-1-en-2-ylphenyl)benzene
CID 145437903
ethyl 2-(3-nitrophenyl)benzoate
CID 71742619
ethyl 2-(4-hydroxyphenyl)benzoate
CID 67639185
[2-(2-methyl-3-phenylphenyl)-2-oxoethyl] acetate
CID 146007393
methyl 2-amino-3-(3-methylphenyl)benzoate
CID 171919919
(3,3-dimethyl-2-oxobutyl) 2-phenylbenzoate
CID 955183
ethyl 2-(4-fluorophenyl)benzoate
CID 43840259
2-[2-[2,2-bis[(2-carboxybenzoyl)oxymethyl]butoxymethyl]-2-[(2-carboxybenzoyl)oxymethyl]butoxy]carbonylbenzoic acid
CID 162518500

Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-2-(hydroxymethyl)butyl] 2-(3-methylphenyl)benzoate?
The IUPAC name of [2-(acetyloxymethyl)-2-(hydroxymethyl)butyl] 2-(3-methylphenyl)benzoate (CID 147337065) is [2-(acetyloxymethyl)-2-(hydroxymethyl)butyl] 2-(3-methylphenyl)benzoate.
What is the SMILES notation for [2-(acetyloxymethyl)-2-(hydroxymethyl)butyl] 2-(3-methylphenyl)benzoate?
The canonical SMILES for [2-(acetyloxymethyl)-2-(hydroxymethyl)butyl] 2-(3-methylphenyl)benzoate is CCC(CO)(COC(C)=O)COC(=O)c1ccccc1-c1cccc(C)c1.
What is the InChIKey of [2-(acetyloxymethyl)-2-(hydroxymethyl)butyl] 2-(3-methylphenyl)benzoate?
The InChIKey is DCTHGOPYQKMUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O5/c1-4-22(13-23,14-26-17(3)24)15-27-21(25)20-11-6-5-10-19(20)18-9-7-8-16(2)12-18/h5-12,23H,4,13-15H2,1-3H3.
What are the key properties of [2-(acetyloxymethyl)-2-(hydroxymethyl)butyl] 2-(3-methylphenyl)benzoate?
[2-(acetyloxymethyl)-2-(hydroxymethyl)butyl] 2-(3-methylphenyl)benzoate has a molecular weight of 370.45 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)-2-(hydroxymethyl)butyl] 2-(3-methylphenyl)benzoate is sourced from PubChem (CID 147337065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).