(E)-4-[4-(2-oxopropyl)phenoxy]but-2-enoic acid

C13H14O4 — CID 115493793

IUPAC(E)-4-[4-(2-oxopropyl)phenoxy]but-2-enoic acid
SMILESCC(=O)Cc1ccc(OC/C=C/C(=O)O)cc1
InChIInChI=1S/C13H14O4/c1-10(14)9-11-4-6-12(7-5-11)17-8-2-3-13(15)16/h2-7H,8-9H2,1H3,(H,15,16)/b3-2+
InChIKeyZNVHHPVWMQQPJJ-NSCUHMNNSA-N
MW234.25 g/mol
LogP1.84
Rot. Bonds6

About (E)-4-[4-(2-oxopropyl)phenoxy]but-2-enoic acid

(E)-4-[4-(2-oxopropyl)phenoxy]but-2-enoic acid (PubChem CID 115493793) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is (E)-4-[4-(2-oxopropyl)phenoxy]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-(2-oxopropyl)phenoxy]but-2-enoic acid
PubChem CID115493793
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name(E)-4-[4-(2-oxopropyl)phenoxy]but-2-enoic acid
SMILESCC(=O)Cc1ccc(OC/C=C/C(=O)O)cc1
InChIInChI=1S/C13H14O4/c1-10(14)9-11-4-6-12(7-5-11)17-8-2-3-13(15)16/h2-7H,8-9H2,1H3,(H,15,16)/b3-2+
InChIKeyZNVHHPVWMQQPJJ-NSCUHMNNSA-N
XLogP1.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.84
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(2-oxopropyl)phenoxy]but-2-enoic acid?
The IUPAC name of (E)-4-[4-(2-oxopropyl)phenoxy]but-2-enoic acid (CID 115493793) is (E)-4-[4-(2-oxopropyl)phenoxy]but-2-enoic acid.
What is the SMILES notation for (E)-4-[4-(2-oxopropyl)phenoxy]but-2-enoic acid?
The canonical SMILES for (E)-4-[4-(2-oxopropyl)phenoxy]but-2-enoic acid is CC(=O)Cc1ccc(OC/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-4-[4-(2-oxopropyl)phenoxy]but-2-enoic acid?
The InChIKey is ZNVHHPVWMQQPJJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H14O4/c1-10(14)9-11-4-6-12(7-5-11)17-8-2-3-13(15)16/h2-7H,8-9H2,1H3,(H,15,16)/b3-2+.
What are the key properties of (E)-4-[4-(2-oxopropyl)phenoxy]but-2-enoic acid?
(E)-4-[4-(2-oxopropyl)phenoxy]but-2-enoic acid has a molecular weight of 234.25 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(2-oxopropyl)phenoxy]but-2-enoic acid is sourced from PubChem (CID 115493793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).