3-[2-methoxy-3-(methoxymethoxy)phenyl]prop-2-enoic acid

C12H14O5 — CID 69144413

IUPAC3-[2-methoxy-3-(methoxymethoxy)phenyl]prop-2-enoic acid
SMILESCOCOc1cccc(C=CC(=O)O)c1OC
InChIInChI=1S/C12H14O5/c1-15-8-17-10-5-3-4-9(12(10)16-2)6-7-11(13)14/h3-7H,8H2,1-2H3,(H,13,14)
InChIKeyYTVKHFDEYMTJCP-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.78
Rot. Bonds6

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

3-[2-methoxy-3-(methoxymethoxy)phenyl]prop-2-enoic acid (PubChem CID 69144413) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 3-[2-methoxy-3-(methoxymethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-methoxy-3-(methoxymethoxy)phenyl]prop-2-enoic acid
PubChem CID69144413
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name3-[2-methoxy-3-(methoxymethoxy)phenyl]prop-2-enoic acid
SMILESCOCOc1cccc(C=CC(=O)O)c1OC
InChIInChI=1S/C12H14O5/c1-15-8-17-10-5-3-4-9(12(10)16-2)6-7-11(13)14/h3-7H,8H2,1-2H3,(H,13,14)
InChIKeyYTVKHFDEYMTJCP-UHFFFAOYSA-N
XLogP1.78
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-methoxy-3-(methoxymethoxy)phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1E,6E)-1,7-bis[3-methoxy-2-(methoxymethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 68553300
3-[2-(ethoxymethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 77066583
(E)-3-(3-methoxy-2-prop-2-enoxyphenyl)prop-2-enoic acid
CID 43471785
(E)-3-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 43471828
(E)-3-[2-[2-[ethyl(methyl)amino]-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 43471782
(E)-3-(2-heptoxy-3-methoxyphenyl)prop-2-enoic acid
CID 43471820
(E)-3-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 42184884
3-(2,3-dihexoxyphenyl)prop-2-enoic acid
CID 151218954
(E)-3-[3-methoxy-2-(3-methylbut-3-enoxy)phenyl]prop-2-enoic acid
CID 114472901
3-[3-methoxy-2-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76905058
(E)-3-(2-but-3-ynoxy-3-methoxyphenyl)prop-2-enoic acid
CID 43471831
(E)-3-(2-methoxy-3-phenylphenyl)prop-2-enoic acid
CID 170872372

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-3-(methoxymethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-methoxy-3-(methoxymethoxy)phenyl]prop-2-enoic acid (CID 69144413) is 3-[2-methoxy-3-(methoxymethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-methoxy-3-(methoxymethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-methoxy-3-(methoxymethoxy)phenyl]prop-2-enoic acid is COCOc1cccc(C=CC(=O)O)c1OC.
What is the InChIKey of 3-[2-methoxy-3-(methoxymethoxy)phenyl]prop-2-enoic acid?
The InChIKey is YTVKHFDEYMTJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-15-8-17-10-5-3-4-9(12(10)16-2)6-7-11(13)14/h3-7H,8H2,1-2H3,(H,13,14).
What are the key properties of 3-[2-methoxy-3-(methoxymethoxy)phenyl]prop-2-enoic acid?
3-[2-methoxy-3-(methoxymethoxy)phenyl]prop-2-enoic acid has a molecular weight of 238.24 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-3-(methoxymethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 69144413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).