[2-acetyloxy-1,2-bis(2,6-dimethylphenyl)ethyl] acetate

C22H26O4 — CID 11187358

IUPAC[2-acetyloxy-1,2-bis(2,6-dimethylphenyl)ethyl] acetate
SMILESCC(=O)OC(c1c(C)cccc1C)C(OC(C)=O)c1c(C)cccc1C
InChIInChI=1S/C22H26O4/c1-13-9-7-10-14(2)19(13)21(25-17(5)23)22(26-18(6)24)20-15(3)11-8-12-16(20)4/h7-12,21-22H,1-6H3
InChIKeyDURCIGUCRTYZBJ-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.83
Rot. Bonds5

About [2-acetyloxy-1,2-bis(2,6-dimethylphenyl)ethyl] acetate

[2-acetyloxy-1,2-bis(2,6-dimethylphenyl)ethyl] acetate (PubChem CID 11187358) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is [2-acetyloxy-1,2-bis(2,6-dimethylphenyl)ethyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-1,2-bis(2,6-dimethylphenyl)ethyl] acetate
PubChem CID11187358
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name[2-acetyloxy-1,2-bis(2,6-dimethylphenyl)ethyl] acetate
SMILESCC(=O)OC(c1c(C)cccc1C)C(OC(C)=O)c1c(C)cccc1C
InChIInChI=1S/C22H26O4/c1-13-9-7-10-14(2)19(13)21(25-17(5)23)22(26-18(6)24)20-15(3)11-8-12-16(20)4/h7-12,21-22H,1-6H3
InChIKeyDURCIGUCRTYZBJ-UHFFFAOYSA-N
XLogP4.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-1,2-bis(2,6-dimethylphenyl)ethyl] acetate?
The IUPAC name of [2-acetyloxy-1,2-bis(2,6-dimethylphenyl)ethyl] acetate (CID 11187358) is [2-acetyloxy-1,2-bis(2,6-dimethylphenyl)ethyl] acetate.
What is the SMILES notation for [2-acetyloxy-1,2-bis(2,6-dimethylphenyl)ethyl] acetate?
The canonical SMILES for [2-acetyloxy-1,2-bis(2,6-dimethylphenyl)ethyl] acetate is CC(=O)OC(c1c(C)cccc1C)C(OC(C)=O)c1c(C)cccc1C.
What is the InChIKey of [2-acetyloxy-1,2-bis(2,6-dimethylphenyl)ethyl] acetate?
The InChIKey is DURCIGUCRTYZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-13-9-7-10-14(2)19(13)21(25-17(5)23)22(26-18(6)24)20-15(3)11-8-12-16(20)4/h7-12,21-22H,1-6H3.
What are the key properties of [2-acetyloxy-1,2-bis(2,6-dimethylphenyl)ethyl] acetate?
[2-acetyloxy-1,2-bis(2,6-dimethylphenyl)ethyl] acetate has a molecular weight of 354.45 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-1,2-bis(2,6-dimethylphenyl)ethyl] acetate is sourced from PubChem (CID 11187358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).