4-ethoxy-2-methylidene-4-phenoxybutanoic acid

C13H16O4 — CID 66769514

IUPAC4-ethoxy-2-methylidene-4-phenoxybutanoic acid
SMILESC=C(CC(OCC)Oc1ccccc1)C(=O)O
InChIInChI=1S/C13H16O4/c1-3-16-12(9-10(2)13(14)15)17-11-7-5-4-6-8-11/h4-8,12H,2-3,9H2,1H3,(H,14,15)
InChIKeyXEDSXCRQTYIEIA-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.46
Rot. Bonds7

About 4-ethoxy-2-methylidene-4-phenoxybutanoic acid

4-ethoxy-2-methylidene-4-phenoxybutanoic acid (PubChem CID 66769514) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-ethoxy-2-methylidene-4-phenoxybutanoic acid.

Molecular Properties

Compound Name4-ethoxy-2-methylidene-4-phenoxybutanoic acid
PubChem CID66769514
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name4-ethoxy-2-methylidene-4-phenoxybutanoic acid
SMILESC=C(CC(OCC)Oc1ccccc1)C(=O)O
InChIInChI=1S/C13H16O4/c1-3-16-12(9-10(2)13(14)15)17-11-7-5-4-6-8-11/h4-8,12H,2-3,9H2,1H3,(H,14,15)
InChIKeyXEDSXCRQTYIEIA-UHFFFAOYSA-N
XLogP2.46
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.46
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

2-methylidene-4,4-diphenoxybutanoic acid
CID 90113490
2-methylidene-4-phenoxy-4-phenylbutanoic acid
CID 126685900
(2-ethoxy-2-phenoxyethyl)benzene
CID 54511534
2-methylidene-3-phenoxybutanoic acid
CID 21464511
(2-ethoxy-2-phenoxyethyl) octyl hydrogen phosphate
CID 54296903
1-ethoxyethyl prop-2-enoate;1-phenoxyethyl prop-2-enoate
CID 20550277
2-ethoxy-2-phenoxyacetaldehyde
CID 173336659
2-methylprop-2-enoic acid;1-phenoxyethanol
CID 67581727
4,4-diethoxy-2-methylidene-4-phenoxybutanoic acid
CID 66769353
diethyl 2-phenoxybutanedioate
CID 72766015
1-phenoxyethyl 3-(1-ethoxyethoxy)-2-methylidenebutaneperoxoate
CID 134561988
1-phenoxybutyl propanoate
CID 139884705

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-methylidene-4-phenoxybutanoic acid?
The IUPAC name of 4-ethoxy-2-methylidene-4-phenoxybutanoic acid (CID 66769514) is 4-ethoxy-2-methylidene-4-phenoxybutanoic acid.
What is the SMILES notation for 4-ethoxy-2-methylidene-4-phenoxybutanoic acid?
The canonical SMILES for 4-ethoxy-2-methylidene-4-phenoxybutanoic acid is C=C(CC(OCC)Oc1ccccc1)C(=O)O.
What is the InChIKey of 4-ethoxy-2-methylidene-4-phenoxybutanoic acid?
The InChIKey is XEDSXCRQTYIEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-3-16-12(9-10(2)13(14)15)17-11-7-5-4-6-8-11/h4-8,12H,2-3,9H2,1H3,(H,14,15).
What are the key properties of 4-ethoxy-2-methylidene-4-phenoxybutanoic acid?
4-ethoxy-2-methylidene-4-phenoxybutanoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-methylidene-4-phenoxybutanoic acid is sourced from PubChem (CID 66769514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).