formyl 2,3,4,5,6-pentamethylbenzoate

C13H16O3 — CID 130339754

IUPACformyl 2,3,4,5,6-pentamethylbenzoate
SMILESCc1c(C)c(C)c(C(=O)OC=O)c(C)c1C
InChIInChI=1S/C13H16O3/c1-7-8(2)10(4)12(11(5)9(7)3)13(15)16-6-14/h6H,1-5H3
InChIKeyDIJDMAQZHVAXFL-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.54
Rot. Bonds2

About formyl 2,3,4,5,6-pentamethylbenzoate

formyl 2,3,4,5,6-pentamethylbenzoate (PubChem CID 130339754) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is formyl 2,3,4,5,6-pentamethylbenzoate.

Molecular Properties

Compound Nameformyl 2,3,4,5,6-pentamethylbenzoate
PubChem CID130339754
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Nameformyl 2,3,4,5,6-pentamethylbenzoate
SMILESCc1c(C)c(C)c(C(=O)OC=O)c(C)c1C
InChIInChI=1S/C13H16O3/c1-7-8(2)10(4)12(11(5)9(7)3)13(15)16-6-14/h6H,1-5H3
InChIKeyDIJDMAQZHVAXFL-UHFFFAOYSA-N
XLogP2.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

formyl 2,3,4,5-tetrafluoro-6-methylbenzoate
CID 143563052
trimethyl 4,5,6-trimethylbenzene-1,2,3-tricarboxylate
CID 58142568
formyl 2,3,6-trichlorobenzoate
CID 175136056
formyl acetate;trihydrate
CID 174475141
azane;formyl acetate
CID 87373456
ethyl 4-amino-2,3,5,6-tetramethylbenzoate
CID 154639052
methyl 2-bromo-3,4,5,6-tetramethylbenzoate
CID 617466
2-(2,3,4,5,6-pentamethylbenzoyl)oxyethanesulfonic acid
CID 159016695
ethyl 2,5-dimethyl-4-[2-(2,3,4,5,6-pentamethylbenzoyl)oxyacetyl]-1H-pyrrole-3-carboxylate
CID 7235398
formyl pyridine-4-carboxylate
CID 54232174
1-(2,3,4,5,6-pentamethylbenzoyl)peroxybutyl 2,3,4,5,6-pentamethylbenzenecarboperoxoate
CID 173266317
formyl 2-oxopropanoate
CID 57478633

Frequently Asked Questions

What is the IUPAC name of formyl 2,3,4,5,6-pentamethylbenzoate?
The IUPAC name of formyl 2,3,4,5,6-pentamethylbenzoate (CID 130339754) is formyl 2,3,4,5,6-pentamethylbenzoate.
What is the SMILES notation for formyl 2,3,4,5,6-pentamethylbenzoate?
The canonical SMILES for formyl 2,3,4,5,6-pentamethylbenzoate is Cc1c(C)c(C)c(C(=O)OC=O)c(C)c1C.
What is the InChIKey of formyl 2,3,4,5,6-pentamethylbenzoate?
The InChIKey is DIJDMAQZHVAXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-7-8(2)10(4)12(11(5)9(7)3)13(15)16-6-14/h6H,1-5H3.
What are the key properties of formyl 2,3,4,5,6-pentamethylbenzoate?
formyl 2,3,4,5,6-pentamethylbenzoate has a molecular weight of 220.27 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for formyl 2,3,4,5,6-pentamethylbenzoate is sourced from PubChem (CID 130339754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).