2-[3-(4-ethoxy-4-oxobut-1-enyl)-4-hydroxyphenyl]acetic acid

C14H16O5 — CID 170796708

IUPAC2-[3-(4-ethoxy-4-oxobut-1-enyl)-4-hydroxyphenyl]acetic acid
SMILESCCOC(=O)CC=Cc1cc(CC(=O)O)ccc1O
InChIInChI=1S/C14H16O5/c1-2-19-14(18)5-3-4-11-8-10(9-13(16)17)6-7-12(11)15/h3-4,6-8,15H,2,5,9H2,1H3,(H,16,17)
InChIKeyKIIGIXDMAGCOEQ-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.99
Rot. Bonds6

About 2-[3-(4-ethoxy-4-oxobut-1-enyl)-4-hydroxyphenyl]acetic acid

2-[3-(4-ethoxy-4-oxobut-1-enyl)-4-hydroxyphenyl]acetic acid (PubChem CID 170796708) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-[3-(4-ethoxy-4-oxobut-1-enyl)-4-hydroxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-ethoxy-4-oxobut-1-enyl)-4-hydroxyphenyl]acetic acid
PubChem CID170796708
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name2-[3-(4-ethoxy-4-oxobut-1-enyl)-4-hydroxyphenyl]acetic acid
SMILESCCOC(=O)CC=Cc1cc(CC(=O)O)ccc1O
InChIInChI=1S/C14H16O5/c1-2-19-14(18)5-3-4-11-8-10(9-13(16)17)6-7-12(11)15/h3-4,6-8,15H,2,5,9H2,1H3,(H,16,17)
InChIKeyKIIGIXDMAGCOEQ-UHFFFAOYSA-N
XLogP1.99
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(4-bromobut-1-enyl)-4-hydroxyphenyl]acetic acid
CID 170498007
ethyl 4-[2-chloro-5-(hydroxymethyl)phenyl]but-3-enoate
CID 170796017
3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]propanoic acid
CID 170796668
ethyl 4-(2-amino-4-hydroxyphenyl)but-3-enoate
CID 170795886
4-(2-hydroxy-5-methylphenyl)but-3-enoic acid
CID 170483189
ethyl 4-(4-ethylphenyl)but-3-enoate
CID 170795670
ethyl 4-(2,5-dimethylphenyl)but-3-enoate
CID 170795675
ethyl 4-(2-methylphenyl)but-3-enoate
CID 86054840
ethyl 4-(2-amino-4-methylphenyl)but-3-enoate
CID 170795846
ethyl 4-(5-chloro-2-methylphenyl)but-3-enoate
CID 170795643
ethyl 4-(5-bromo-2-chlorophenyl)but-3-enoate
CID 170797174
2-(4-ethoxycarbonyl-3-hydroxyphenyl)acetic acid
CID 21261764

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethoxy-4-oxobut-1-enyl)-4-hydroxyphenyl]acetic acid?
The IUPAC name of 2-[3-(4-ethoxy-4-oxobut-1-enyl)-4-hydroxyphenyl]acetic acid (CID 170796708) is 2-[3-(4-ethoxy-4-oxobut-1-enyl)-4-hydroxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-(4-ethoxy-4-oxobut-1-enyl)-4-hydroxyphenyl]acetic acid?
The canonical SMILES for 2-[3-(4-ethoxy-4-oxobut-1-enyl)-4-hydroxyphenyl]acetic acid is CCOC(=O)CC=Cc1cc(CC(=O)O)ccc1O.
What is the InChIKey of 2-[3-(4-ethoxy-4-oxobut-1-enyl)-4-hydroxyphenyl]acetic acid?
The InChIKey is KIIGIXDMAGCOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-2-19-14(18)5-3-4-11-8-10(9-13(16)17)6-7-12(11)15/h3-4,6-8,15H,2,5,9H2,1H3,(H,16,17).
What are the key properties of 2-[3-(4-ethoxy-4-oxobut-1-enyl)-4-hydroxyphenyl]acetic acid?
2-[3-(4-ethoxy-4-oxobut-1-enyl)-4-hydroxyphenyl]acetic acid has a molecular weight of 264.28 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethoxy-4-oxobut-1-enyl)-4-hydroxyphenyl]acetic acid is sourced from PubChem (CID 170796708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).