methyl 3-methoxy-4-methylbenzoate

C10H12O3 — CID 591123

IUPACmethyl 3-methoxy-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(OC)c1
InChIInChI=1S/C10H12O3/c1-7-4-5-8(10(11)13-3)6-9(7)12-2/h4-6H,1-3H3
InChIKeyLLEXCSBUSVRBCA-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.79
Rot. Bonds2

About methyl 3-methoxy-4-methylbenzoate

methyl 3-methoxy-4-methylbenzoate (PubChem CID 591123) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is methyl 3-methoxy-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-methoxy-4-methylbenzoate
PubChem CID591123
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Namemethyl 3-methoxy-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(OC)c1
InChIInChI=1S/C10H12O3/c1-7-4-5-8(10(11)13-3)6-9(7)12-2/h4-6H,1-3H3
InChIKeyLLEXCSBUSVRBCA-UHFFFAOYSA-N
XLogP1.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-4-methylbenzoate?
The IUPAC name of methyl 3-methoxy-4-methylbenzoate (CID 591123) is methyl 3-methoxy-4-methylbenzoate.
What is the SMILES notation for methyl 3-methoxy-4-methylbenzoate?
The canonical SMILES for methyl 3-methoxy-4-methylbenzoate is COC(=O)c1ccc(C)c(OC)c1.
What is the InChIKey of methyl 3-methoxy-4-methylbenzoate?
The InChIKey is LLEXCSBUSVRBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-7-4-5-8(10(11)13-3)6-9(7)12-2/h4-6H,1-3H3.
What are the key properties of methyl 3-methoxy-4-methylbenzoate?
methyl 3-methoxy-4-methylbenzoate has a molecular weight of 180.20 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-4-methylbenzoate is sourced from PubChem (CID 591123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).