2-[3,6-dimethoxy-2-(methoxymethyl)phenyl]acetic acid

C12H16O5 — CID 117353050

IUPAC2-[3,6-dimethoxy-2-(methoxymethyl)phenyl]acetic acid
SMILESCOCc1c(OC)ccc(OC)c1CC(=O)O
InChIInChI=1S/C12H16O5/c1-15-7-9-8(6-12(13)14)10(16-2)4-5-11(9)17-3/h4-5H,6-7H2,1-3H3,(H,13,14)
InChIKeyVVSKHBJVVIZOGZ-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.48
Rot. Bonds6

About 2-[3,6-dimethoxy-2-(methoxymethyl)phenyl]acetic acid

2-[3,6-dimethoxy-2-(methoxymethyl)phenyl]acetic acid (PubChem CID 117353050) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 2-[3,6-dimethoxy-2-(methoxymethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,6-dimethoxy-2-(methoxymethyl)phenyl]acetic acid
PubChem CID117353050
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name2-[3,6-dimethoxy-2-(methoxymethyl)phenyl]acetic acid
SMILESCOCc1c(OC)ccc(OC)c1CC(=O)O
InChIInChI=1S/C12H16O5/c1-15-7-9-8(6-12(13)14)10(16-2)4-5-11(9)17-3/h4-5H,6-7H2,1-3H3,(H,13,14)
InChIKeyVVSKHBJVVIZOGZ-UHFFFAOYSA-N
XLogP1.48
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-bromo-3,6-dimethoxyphenyl)acetic acid
CID 84810613
2-(3,6-dimethoxy-2-methylsulfonylphenyl)acetic acid
CID 117438167
2-(2-bromo-6-hydroxy-3-methoxyphenyl)acetic acid
CID 84806650
2-[2,5-dimethoxy-4-(methoxymethyl)phenyl]acetic acid
CID 117353062
3-methoxy-2-(methoxymethyl)benzoic acid
CID 59838599
2-(2,6-diamino-3-methoxyphenyl)acetic acid
CID 171010490
1-[[3,6-dimethoxy-2-(methoxymethyl)phenyl]methyl]cyclopropan-1-ol
CID 117384074
4-amino-4-[3,6-dimethoxy-2-(methoxymethyl)phenyl]butanoic acid
CID 117455404
2-[1-[2,4-dimethoxy-3-(methoxymethyl)phenyl]cyclopropyl]acetic acid
CID 117449951
2-(4,7-dimethoxy-1,2-dimethylindol-3-yl)acetic acid
CID 82501280
2-(6-amino-2-fluoro-3-methoxyphenyl)acetic acid
CID 171034052
1-[3,4-dimethoxy-2-(methoxymethyl)phenyl]propan-2-one
CID 117349006

Frequently Asked Questions

What is the IUPAC name of 2-[3,6-dimethoxy-2-(methoxymethyl)phenyl]acetic acid?
The IUPAC name of 2-[3,6-dimethoxy-2-(methoxymethyl)phenyl]acetic acid (CID 117353050) is 2-[3,6-dimethoxy-2-(methoxymethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[3,6-dimethoxy-2-(methoxymethyl)phenyl]acetic acid?
The canonical SMILES for 2-[3,6-dimethoxy-2-(methoxymethyl)phenyl]acetic acid is COCc1c(OC)ccc(OC)c1CC(=O)O.
What is the InChIKey of 2-[3,6-dimethoxy-2-(methoxymethyl)phenyl]acetic acid?
The InChIKey is VVSKHBJVVIZOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-15-7-9-8(6-12(13)14)10(16-2)4-5-11(9)17-3/h4-5H,6-7H2,1-3H3,(H,13,14).
What are the key properties of 2-[3,6-dimethoxy-2-(methoxymethyl)phenyl]acetic acid?
2-[3,6-dimethoxy-2-(methoxymethyl)phenyl]acetic acid has a molecular weight of 240.25 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-dimethoxy-2-(methoxymethyl)phenyl]acetic acid is sourced from PubChem (CID 117353050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).