methyl 3,4-dimethoxybenzoate

C10H12O4 — CID 16522

IUPACmethyl 3,4-dimethoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C10H12O4/c1-12-8-5-4-7(10(11)14-3)6-9(8)13-2/h4-6H,1-3H3
InChIKeyBIGQPYZPEWAPBG-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.49
Rot. Bonds3

About methyl 3,4-dimethoxybenzoate

methyl 3,4-dimethoxybenzoate (PubChem CID 16522) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is methyl 3,4-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 3,4-dimethoxybenzoate
PubChem CID16522
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Namemethyl 3,4-dimethoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C10H12O4/c1-12-8-5-4-7(10(11)14-3)6-9(8)13-2/h4-6H,1-3H3
InChIKeyBIGQPYZPEWAPBG-UHFFFAOYSA-N
XLogP1.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Vanillin
CID 1183
Vanillylmandelic Acid
CID 1245
Vanillic Acid
CID 8468
Acetovanillone
CID 2214
Syringic Acid
CID 10742
Homovanillic Acid
CID 1738
Veratric Acid
CID 7121
2,4,5-Trimethoxybenzaldehyde
CID 20525
3,4,5-Trimethoxybenzoic Acid
CID 8357
Methyl Gallate
CID 7428
Eugenyl benzoate
CID 62362
Veratraldehyde
CID 8419

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dimethoxybenzoate?
The IUPAC name of methyl 3,4-dimethoxybenzoate (CID 16522) is methyl 3,4-dimethoxybenzoate.
What is the SMILES notation for methyl 3,4-dimethoxybenzoate?
The canonical SMILES for methyl 3,4-dimethoxybenzoate is COC(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 3,4-dimethoxybenzoate?
The InChIKey is BIGQPYZPEWAPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-12-8-5-4-7(10(11)14-3)6-9(8)13-2/h4-6H,1-3H3.
What are the key properties of methyl 3,4-dimethoxybenzoate?
methyl 3,4-dimethoxybenzoate has a molecular weight of 196.20 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dimethoxybenzoate is sourced from PubChem (CID 16522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).