3-[2-(ethoxymethoxy)-3-methoxyphenyl]prop-2-enoic acid

C13H16O5 — CID 77066583

IUPAC3-[2-(ethoxymethoxy)-3-methoxyphenyl]prop-2-enoic acid
SMILESCCOCOc1c(C=CC(=O)O)cccc1OC
InChIInChI=1S/C13H16O5/c1-3-17-9-18-13-10(7-8-12(14)15)5-4-6-11(13)16-2/h4-8H,3,9H2,1-2H3,(H,14,15)
InChIKeyYPPWJUQGZAWWEY-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.17
Rot. Bonds7

About 3-[2-(ethoxymethoxy)-3-methoxyphenyl]prop-2-enoic acid

3-[2-(ethoxymethoxy)-3-methoxyphenyl]prop-2-enoic acid (PubChem CID 77066583) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-[2-(ethoxymethoxy)-3-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(ethoxymethoxy)-3-methoxyphenyl]prop-2-enoic acid
PubChem CID77066583
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name3-[2-(ethoxymethoxy)-3-methoxyphenyl]prop-2-enoic acid
SMILESCCOCOc1c(C=CC(=O)O)cccc1OC
InChIInChI=1S/C13H16O5/c1-3-17-9-18-13-10(7-8-12(14)15)5-4-6-11(13)16-2/h4-8H,3,9H2,1-2H3,(H,14,15)
InChIKeyYPPWJUQGZAWWEY-UHFFFAOYSA-N
XLogP2.17
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[2-[ethyl(methyl)amino]-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 43471782
(E)-3-(3-methoxy-2-prop-2-enoxyphenyl)prop-2-enoic acid
CID 43471785
(E)-3-(2-heptoxy-3-methoxyphenyl)prop-2-enoic acid
CID 43471820
(E)-3-[2-[2-(dipropylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 39102258
(E)-3-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 43471828
(E)-3-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 42184884
(E)-3-[3-methoxy-2-(3-methylbut-3-enoxy)phenyl]prop-2-enoic acid
CID 114472901
(E)-3-(2-but-3-ynoxy-3-methoxyphenyl)prop-2-enoic acid
CID 43471831
3-[3-methoxy-2-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76905058
3-[2-methoxy-3-(methoxymethoxy)phenyl]prop-2-enoic acid
CID 69144413
(1E,6E)-1,7-bis[3-methoxy-2-(methoxymethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 68553300
(E)-3-(2-ethoxy-3-methoxyphenyl)prop-2-enoyl chloride
CID 82041550

Frequently Asked Questions

What is the IUPAC name of 3-[2-(ethoxymethoxy)-3-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-(ethoxymethoxy)-3-methoxyphenyl]prop-2-enoic acid (CID 77066583) is 3-[2-(ethoxymethoxy)-3-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(ethoxymethoxy)-3-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(ethoxymethoxy)-3-methoxyphenyl]prop-2-enoic acid is CCOCOc1c(C=CC(=O)O)cccc1OC.
What is the InChIKey of 3-[2-(ethoxymethoxy)-3-methoxyphenyl]prop-2-enoic acid?
The InChIKey is YPPWJUQGZAWWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-3-17-9-18-13-10(7-8-12(14)15)5-4-6-11(13)16-2/h4-8H,3,9H2,1-2H3,(H,14,15).
What are the key properties of 3-[2-(ethoxymethoxy)-3-methoxyphenyl]prop-2-enoic acid?
3-[2-(ethoxymethoxy)-3-methoxyphenyl]prop-2-enoic acid has a molecular weight of 252.27 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(ethoxymethoxy)-3-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 77066583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).