(E)-4-(3,4-diethoxyphenyl)but-3-enoic acid

C14H18O4 — CID 102534267

IUPAC(E)-4-(3,4-diethoxyphenyl)but-3-enoic acid
SMILESCCOc1ccc(/C=C/CC(=O)O)cc1OCC
InChIInChI=1S/C14H18O4/c1-3-17-12-9-8-11(6-5-7-14(15)16)10-13(12)18-4-2/h5-6,8-10H,3-4,7H2,1-2H3,(H,15,16)/b6-5+
InChIKeyIAOSJYZPKZBUNW-AATRIKPKSA-N
MW250.29 g/mol
LogP2.97
Rot. Bonds7

About (E)-4-(3,4-diethoxyphenyl)but-3-enoic acid

(E)-4-(3,4-diethoxyphenyl)but-3-enoic acid (PubChem CID 102534267) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (E)-4-(3,4-diethoxyphenyl)but-3-enoic acid.

Molecular Properties

Compound Name(E)-4-(3,4-diethoxyphenyl)but-3-enoic acid
PubChem CID102534267
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(E)-4-(3,4-diethoxyphenyl)but-3-enoic acid
SMILESCCOc1ccc(/C=C/CC(=O)O)cc1OCC
InChIInChI=1S/C14H18O4/c1-3-17-12-9-8-11(6-5-7-14(15)16)10-13(12)18-4-2/h5-6,8-10H,3-4,7H2,1-2H3,(H,15,16)/b6-5+
InChIKeyIAOSJYZPKZBUNW-AATRIKPKSA-N
XLogP2.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-diethoxyphenyl)prop-2-enamide
CID 75266278
N-[3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enyl]acetamide
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(E)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 19617846
3-[3-ethoxy-4-(ethoxymethoxy)phenyl]prop-2-enoic acid
CID 77066570
3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
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(E)-3-[4-[(E)-3-chloroprop-2-enoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 29018211
3-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]propanoic acid
CID 131846364
2-(3,4-diethoxyphenyl)ethenamine
CID 70502860
3-(2-ethoxy-4-formylphenoxy)propanoic acid
CID 28701161
3-(3,4-diethoxyphenyl)-N-methoxy-N-methylprop-2-enamide
CID 102603198
3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]prop-2-enoic acid
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(E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid
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Frequently Asked Questions

What is the IUPAC name of (E)-4-(3,4-diethoxyphenyl)but-3-enoic acid?
The IUPAC name of (E)-4-(3,4-diethoxyphenyl)but-3-enoic acid (CID 102534267) is (E)-4-(3,4-diethoxyphenyl)but-3-enoic acid.
What is the SMILES notation for (E)-4-(3,4-diethoxyphenyl)but-3-enoic acid?
The canonical SMILES for (E)-4-(3,4-diethoxyphenyl)but-3-enoic acid is CCOc1ccc(/C=C/CC(=O)O)cc1OCC.
What is the InChIKey of (E)-4-(3,4-diethoxyphenyl)but-3-enoic acid?
The InChIKey is IAOSJYZPKZBUNW-AATRIKPKSA-N. The full InChI is InChI=1S/C14H18O4/c1-3-17-12-9-8-11(6-5-7-14(15)16)10-13(12)18-4-2/h5-6,8-10H,3-4,7H2,1-2H3,(H,15,16)/b6-5+.
What are the key properties of (E)-4-(3,4-diethoxyphenyl)but-3-enoic acid?
(E)-4-(3,4-diethoxyphenyl)but-3-enoic acid has a molecular weight of 250.29 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3,4-diethoxyphenyl)but-3-enoic acid is sourced from PubChem (CID 102534267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).