3-[3-ethoxy-4-(ethoxymethoxy)phenyl]prop-2-enoic acid

C14H18O5 — CID 77066570

IUPAC3-[3-ethoxy-4-(ethoxymethoxy)phenyl]prop-2-enoic acid
SMILESCCOCOc1ccc(C=CC(=O)O)cc1OCC
InChIInChI=1S/C14H18O5/c1-3-17-10-19-12-7-5-11(6-8-14(15)16)9-13(12)18-4-2/h5-9H,3-4,10H2,1-2H3,(H,15,16)
InChIKeyLTUOIOORGWMQIT-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.56
Rot. Bonds8

About 3-[3-ethoxy-4-(ethoxymethoxy)phenyl]prop-2-enoic acid

3-[3-ethoxy-4-(ethoxymethoxy)phenyl]prop-2-enoic acid (PubChem CID 77066570) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is 3-[3-ethoxy-4-(ethoxymethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-ethoxy-4-(ethoxymethoxy)phenyl]prop-2-enoic acid
PubChem CID77066570
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name3-[3-ethoxy-4-(ethoxymethoxy)phenyl]prop-2-enoic acid
SMILESCCOCOc1ccc(C=CC(=O)O)cc1OCC
InChIInChI=1S/C14H18O5/c1-3-17-10-19-12-7-5-11(6-8-14(15)16)9-13(12)18-4-2/h5-9H,3-4,10H2,1-2H3,(H,15,16)
InChIKeyLTUOIOORGWMQIT-UHFFFAOYSA-N
XLogP2.56
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.56
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

3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298
(E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid
CID 9149606
3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 57361203
(Z)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 2478599
(E)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 19617846
(E)-3-[4-[(E)-3-chloroprop-2-enoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 29018211
(E)-3-[4-(2-bromoprop-2-enoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 60872249
(Z)-3-(3-amino-4-ethoxyphenyl)prop-2-enoic acid
CID 82152615
3-[3-ethoxy-4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76905055
3-(4-ethoxy-3-iodophenyl)prop-2-enoic acid
CID 53401759
(E)-3-[3-ethoxy-4-(3-phenylpropoxy)phenyl]prop-2-enoic acid
CID 22680088
3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 22684129

Frequently Asked Questions

What is the IUPAC name of 3-[3-ethoxy-4-(ethoxymethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-ethoxy-4-(ethoxymethoxy)phenyl]prop-2-enoic acid (CID 77066570) is 3-[3-ethoxy-4-(ethoxymethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-ethoxy-4-(ethoxymethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-ethoxy-4-(ethoxymethoxy)phenyl]prop-2-enoic acid is CCOCOc1ccc(C=CC(=O)O)cc1OCC.
What is the InChIKey of 3-[3-ethoxy-4-(ethoxymethoxy)phenyl]prop-2-enoic acid?
The InChIKey is LTUOIOORGWMQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-3-17-10-19-12-7-5-11(6-8-14(15)16)9-13(12)18-4-2/h5-9H,3-4,10H2,1-2H3,(H,15,16).
What are the key properties of 3-[3-ethoxy-4-(ethoxymethoxy)phenyl]prop-2-enoic acid?
3-[3-ethoxy-4-(ethoxymethoxy)phenyl]prop-2-enoic acid has a molecular weight of 266.29 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethoxy-4-(ethoxymethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77066570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).