(2-formyl-3,5-dimethoxy-6-methylphenyl) acetate

C12H14O5 — CID 131861598

IUPAC(2-formyl-3,5-dimethoxy-6-methylphenyl) acetate
SMILESCOc1cc(OC)c(C=O)c(OC(C)=O)c1C
InChIInChI=1S/C12H14O5/c1-7-10(15-3)5-11(16-4)9(6-13)12(7)17-8(2)14/h5-6H,1-4H3
InChIKeyMQMKJYDYEWWPLV-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.75
Rot. Bonds4

About (2-formyl-3,5-dimethoxy-6-methylphenyl) acetate

(2-formyl-3,5-dimethoxy-6-methylphenyl) acetate (PubChem CID 131861598) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is (2-formyl-3,5-dimethoxy-6-methylphenyl) acetate.

Molecular Properties

Compound Name(2-formyl-3,5-dimethoxy-6-methylphenyl) acetate
PubChem CID131861598
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name(2-formyl-3,5-dimethoxy-6-methylphenyl) acetate
SMILESCOc1cc(OC)c(C=O)c(OC(C)=O)c1C
InChIInChI=1S/C12H14O5/c1-7-10(15-3)5-11(16-4)9(6-13)12(7)17-8(2)14/h5-6H,1-4H3
InChIKeyMQMKJYDYEWWPLV-UHFFFAOYSA-N
XLogP1.75
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-acetyl-3-acetyloxy-5-methoxy-2-methylphenyl) acetate
CID 166890344
(2-formyl-3,4,5-trimethylphenyl) acetate
CID 121009524
(4-formyl-3-hydroxy-5-methoxyphenyl) acetate
CID 141315375
(3-bromo-2-formyl-6-methoxyphenyl) acetate
CID 10192904
[2-(2-acetyloxy-4,6-dimethoxy-3-methylphenyl)-2-oxoethyl] acetate
CID 10662709
(2,4-dimethoxy-3-methylphenyl) acetate
CID 10899866
(2-acetyloxy-5-formyl-3-methylphenyl) acetate
CID 57482558
(4-methoxy-2,6-dimethylphenyl) acetate
CID 11816390
(2,4,6-trimethoxyphenyl) acetate
CID 68597137
(4-formyl-2,3-dimethylphenyl) acetate
CID 88936009
3-hydroxy-5-methoxy-4-methylphthalaldehyde
CID 86129442
(3-bromo-4-formyl-2,6-dimethoxyphenyl) acetate
CID 22633147

Frequently Asked Questions

What is the IUPAC name of (2-formyl-3,5-dimethoxy-6-methylphenyl) acetate?
The IUPAC name of (2-formyl-3,5-dimethoxy-6-methylphenyl) acetate (CID 131861598) is (2-formyl-3,5-dimethoxy-6-methylphenyl) acetate.
What is the SMILES notation for (2-formyl-3,5-dimethoxy-6-methylphenyl) acetate?
The canonical SMILES for (2-formyl-3,5-dimethoxy-6-methylphenyl) acetate is COc1cc(OC)c(C=O)c(OC(C)=O)c1C.
What is the InChIKey of (2-formyl-3,5-dimethoxy-6-methylphenyl) acetate?
The InChIKey is MQMKJYDYEWWPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-7-10(15-3)5-11(16-4)9(6-13)12(7)17-8(2)14/h5-6H,1-4H3.
What are the key properties of (2-formyl-3,5-dimethoxy-6-methylphenyl) acetate?
(2-formyl-3,5-dimethoxy-6-methylphenyl) acetate has a molecular weight of 238.24 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formyl-3,5-dimethoxy-6-methylphenyl) acetate is sourced from PubChem (CID 131861598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).