(E)-4-(4-ethoxy-3-ethylphenyl)-4-oxobut-2-enoic acid

C14H16O4 — CID 82054206

IUPAC(E)-4-(4-ethoxy-3-ethylphenyl)-4-oxobut-2-enoic acid
SMILESCCOc1ccc(C(=O)/C=C/C(=O)O)cc1CC
InChIInChI=1S/C14H16O4/c1-3-10-9-11(5-7-13(10)18-4-2)12(15)6-8-14(16)17/h5-9H,3-4H2,1-2H3,(H,16,17)/b8-6+
InChIKeyQERQOFNYNSCUDA-SOFGYWHQSA-N
MW248.28 g/mol
LogP2.47
Rot. Bonds6

About (E)-4-(4-ethoxy-3-ethylphenyl)-4-oxobut-2-enoic acid

(E)-4-(4-ethoxy-3-ethylphenyl)-4-oxobut-2-enoic acid (PubChem CID 82054206) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (E)-4-(4-ethoxy-3-ethylphenyl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-ethoxy-3-ethylphenyl)-4-oxobut-2-enoic acid
PubChem CID82054206
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name(E)-4-(4-ethoxy-3-ethylphenyl)-4-oxobut-2-enoic acid
SMILESCCOc1ccc(C(=O)/C=C/C(=O)O)cc1CC
InChIInChI=1S/C14H16O4/c1-3-10-9-11(5-7-13(10)18-4-2)12(15)6-8-14(16)17/h5-9H,3-4H2,1-2H3,(H,16,17)/b8-6+
InChIKeyQERQOFNYNSCUDA-SOFGYWHQSA-N
XLogP2.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(4-ethoxy-3-methylphenyl)-4-oxobut-2-enoic acid
CID 82051437
1-(4-ethoxy-3-ethylphenyl)propan-1-one
CID 82054209
3-bromo-1-(4-ethoxy-3-ethylphenyl)propan-1-one
CID 134624962
(E)-4-(2-ethoxy-5-propan-2-ylphenyl)-4-oxobut-2-enoic acid
CID 82053981
1-(3,4-diethoxyphenyl)prop-2-en-1-one
CID 114982504
3-(2-aminoethyl)-4-ethoxybenzoic acid
CID 82052276
(E)-1-(3,4-diethoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 6146865
1-(4-ethoxy-3-ethylphenyl)-2-pyrrolidin-1-ylethanone
CID 82054227
(E)-4-(3-tert-butyl-4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 82090753
(2E,4E)-5-(4-ethoxy-3-fluorophenyl)hexa-2,4-dienoic acid
CID 116822535
bis(3,4-diethoxyphenyl)methanone
CID 135325793
4-ethoxy-3-ethylbenzaldehyde
CID 53410104

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-ethoxy-3-ethylphenyl)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(4-ethoxy-3-ethylphenyl)-4-oxobut-2-enoic acid (CID 82054206) is (E)-4-(4-ethoxy-3-ethylphenyl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(4-ethoxy-3-ethylphenyl)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(4-ethoxy-3-ethylphenyl)-4-oxobut-2-enoic acid is CCOc1ccc(C(=O)/C=C/C(=O)O)cc1CC.
What is the InChIKey of (E)-4-(4-ethoxy-3-ethylphenyl)-4-oxobut-2-enoic acid?
The InChIKey is QERQOFNYNSCUDA-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H16O4/c1-3-10-9-11(5-7-13(10)18-4-2)12(15)6-8-14(16)17/h5-9H,3-4H2,1-2H3,(H,16,17)/b8-6+.
What are the key properties of (E)-4-(4-ethoxy-3-ethylphenyl)-4-oxobut-2-enoic acid?
(E)-4-(4-ethoxy-3-ethylphenyl)-4-oxobut-2-enoic acid has a molecular weight of 248.28 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-ethoxy-3-ethylphenyl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 82054206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).