methyl 3-(2-acetyloxy-3,4,5,6-tetramethylphenyl)propanoate

C16H22O4 — CID 59881578

IUPACmethyl 3-(2-acetyloxy-3,4,5,6-tetramethylphenyl)propanoate
SMILESCOC(=O)CCc1c(C)c(C)c(C)c(C)c1OC(C)=O
InChIInChI=1S/C16H22O4/c1-9-10(2)12(4)16(20-13(5)17)14(11(9)3)7-8-15(18)19-6/h7-8H2,1-6H3
InChIKeyCLJRTBMCLMYSIT-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.95
Rot. Bonds4

About methyl 3-(2-acetyloxy-3,4,5,6-tetramethylphenyl)propanoate

methyl 3-(2-acetyloxy-3,4,5,6-tetramethylphenyl)propanoate (PubChem CID 59881578) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 3-(2-acetyloxy-3,4,5,6-tetramethylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-acetyloxy-3,4,5,6-tetramethylphenyl)propanoate
PubChem CID59881578
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namemethyl 3-(2-acetyloxy-3,4,5,6-tetramethylphenyl)propanoate
SMILESCOC(=O)CCc1c(C)c(C)c(C)c(C)c1OC(C)=O
InChIInChI=1S/C16H22O4/c1-9-10(2)12(4)16(20-13(5)17)14(11(9)3)7-8-15(18)19-6/h7-8H2,1-6H3
InChIKeyCLJRTBMCLMYSIT-UHFFFAOYSA-N
XLogP2.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-acetyloxy-3,4,5,6-tetramethylphenyl)propanoate?
The IUPAC name of methyl 3-(2-acetyloxy-3,4,5,6-tetramethylphenyl)propanoate (CID 59881578) is methyl 3-(2-acetyloxy-3,4,5,6-tetramethylphenyl)propanoate.
What is the SMILES notation for methyl 3-(2-acetyloxy-3,4,5,6-tetramethylphenyl)propanoate?
The canonical SMILES for methyl 3-(2-acetyloxy-3,4,5,6-tetramethylphenyl)propanoate is COC(=O)CCc1c(C)c(C)c(C)c(C)c1OC(C)=O.
What is the InChIKey of methyl 3-(2-acetyloxy-3,4,5,6-tetramethylphenyl)propanoate?
The InChIKey is CLJRTBMCLMYSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-9-10(2)12(4)16(20-13(5)17)14(11(9)3)7-8-15(18)19-6/h7-8H2,1-6H3.
What are the key properties of methyl 3-(2-acetyloxy-3,4,5,6-tetramethylphenyl)propanoate?
methyl 3-(2-acetyloxy-3,4,5,6-tetramethylphenyl)propanoate has a molecular weight of 278.35 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-acetyloxy-3,4,5,6-tetramethylphenyl)propanoate is sourced from PubChem (CID 59881578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).