methyl 2,4,6-trimethylbenzoate

C11H14O2 — CID 519982

IUPACmethyl 2,4,6-trimethylbenzoate
SMILESCOC(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C11H14O2/c1-7-5-8(2)10(9(3)6-7)11(12)13-4/h5-6H,1-4H3
InChIKeyPXLABDTXHJPRRH-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.40
Rot. Bonds1

About methyl 2,4,6-trimethylbenzoate

methyl 2,4,6-trimethylbenzoate (PubChem CID 519982) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is methyl 2,4,6-trimethylbenzoate.

Molecular Properties

Compound Namemethyl 2,4,6-trimethylbenzoate
PubChem CID519982
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Namemethyl 2,4,6-trimethylbenzoate
SMILESCOC(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C11H14O2/c1-7-5-8(2)10(9(3)6-7)11(12)13-4/h5-6H,1-4H3
InChIKeyPXLABDTXHJPRRH-UHFFFAOYSA-N
XLogP2.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Diethyl Phthalate
CID 6781
Butylphthalide
CID 61361
Dimethyl Phthalate
CID 8554
Methyl Benzoate
CID 7150
Dimethyl terephthalate
CID 8441
Butyl Benzoate
CID 8698
Dipropyl phthalate
CID 8559
Hexyl benzoate
CID 23235
Diallyl phthalate
CID 8560
Dimethyl isophthalate
CID 15088
Propyl Benzoate
CID 16846
3-Hexenyl benzoate, (3Z)-
CID 5367706

Frequently Asked Questions

What is the IUPAC name of methyl 2,4,6-trimethylbenzoate?
The IUPAC name of methyl 2,4,6-trimethylbenzoate (CID 519982) is methyl 2,4,6-trimethylbenzoate.
What is the SMILES notation for methyl 2,4,6-trimethylbenzoate?
The canonical SMILES for methyl 2,4,6-trimethylbenzoate is COC(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of methyl 2,4,6-trimethylbenzoate?
The InChIKey is PXLABDTXHJPRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-7-5-8(2)10(9(3)6-7)11(12)13-4/h5-6H,1-4H3.
What are the key properties of methyl 2,4,6-trimethylbenzoate?
methyl 2,4,6-trimethylbenzoate has a molecular weight of 178.23 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4,6-trimethylbenzoate is sourced from PubChem (CID 519982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).