3-[3-(dimethoxymethyl)phenyl]prop-2-enoic acid

C12H14O4 — CID 67628017

IUPAC3-[3-(dimethoxymethyl)phenyl]prop-2-enoic acid
SMILESCOC(OC)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C12H14O4/c1-15-12(16-2)10-5-3-4-9(8-10)6-7-11(13)14/h3-8,12H,1-2H3,(H,13,14)
InChIKeyZIKHAHBFTUGLQH-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.08
Rot. Bonds5

About 3-[3-(dimethoxymethyl)phenyl]prop-2-enoic acid

3-[3-(dimethoxymethyl)phenyl]prop-2-enoic acid (PubChem CID 67628017) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-[3-(dimethoxymethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(dimethoxymethyl)phenyl]prop-2-enoic acid
PubChem CID67628017
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name3-[3-(dimethoxymethyl)phenyl]prop-2-enoic acid
SMILESCOC(OC)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C12H14O4/c1-15-12(16-2)10-5-3-4-9(8-10)6-7-11(13)14/h3-8,12H,1-2H3,(H,13,14)
InChIKeyZIKHAHBFTUGLQH-UHFFFAOYSA-N
XLogP2.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-pentan-3-ylphenyl)prop-2-enoic acid
CID 126760295
3-[3-[1-(carbamoylamino)ethyl]phenyl]prop-2-enoic acid
CID 54971578
3-[3-(3-propan-2-ylphenoxy)phenyl]prop-2-enoic acid
CID 77013834
3-[3-[1-(3-methoxypropanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76946936
3-[3-[1-(propanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76907405
3-[3-[1-(2-methylpropoxycarbonylamino)ethyl]phenyl]prop-2-enoic acid
CID 76906276
2-[3-(2-carboxyethenyl)phenoxy]propanoic acid
CID 76914386
(E)-3-[3-(1-imidazol-1-ylbutyl)phenyl]prop-2-enoic acid
CID 14514372
(E)-3-(3-propan-2-yloxycarbonylphenyl)prop-2-enoic acid
CID 83970249
(E)-3-[3-(4-methoxyphenyl)phenyl]prop-2-enoic acid
CID 11161124
3-[3-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 54322707
3-[3-[1-(3,3-dimethylbutanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76907550

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethoxymethyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(dimethoxymethyl)phenyl]prop-2-enoic acid (CID 67628017) is 3-[3-(dimethoxymethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(dimethoxymethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(dimethoxymethyl)phenyl]prop-2-enoic acid is COC(OC)c1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-(dimethoxymethyl)phenyl]prop-2-enoic acid?
The InChIKey is ZIKHAHBFTUGLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-15-12(16-2)10-5-3-4-9(8-10)6-7-11(13)14/h3-8,12H,1-2H3,(H,13,14).
What are the key properties of 3-[3-(dimethoxymethyl)phenyl]prop-2-enoic acid?
3-[3-(dimethoxymethyl)phenyl]prop-2-enoic acid has a molecular weight of 222.24 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethoxymethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 67628017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).