(E,2Z)-2-ethylidene-5-oxo-5-phenoxypent-3-enoic acid

C13H12O4 — CID 174429213

IUPAC(E,2Z)-2-ethylidene-5-oxo-5-phenoxypent-3-enoic acid
SMILESC/C=C(/C=C/C(=O)Oc1ccccc1)C(=O)O
InChIInChI=1S/C13H12O4/c1-2-10(13(15)16)8-9-12(14)17-11-6-4-3-5-7-11/h2-9H,1H3,(H,15,16)/b9-8+,10-2-
InChIKeyBHRZMFSVENHIML-JOOSIWDTSA-N
MW232.23 g/mol
LogP2.18
Rot. Bonds4

About (E,2Z)-2-ethylidene-5-oxo-5-phenoxypent-3-enoic acid

(E,2Z)-2-ethylidene-5-oxo-5-phenoxypent-3-enoic acid (PubChem CID 174429213) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is (E,2Z)-2-ethylidene-5-oxo-5-phenoxypent-3-enoic acid.

Molecular Properties

Compound Name(E,2Z)-2-ethylidene-5-oxo-5-phenoxypent-3-enoic acid
PubChem CID174429213
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Name(E,2Z)-2-ethylidene-5-oxo-5-phenoxypent-3-enoic acid
SMILESC/C=C(/C=C/C(=O)Oc1ccccc1)C(=O)O
InChIInChI=1S/C13H12O4/c1-2-10(13(15)16)8-9-12(14)17-11-6-4-3-5-7-11/h2-9H,1H3,(H,15,16)/b9-8+,10-2-
InChIKeyBHRZMFSVENHIML-JOOSIWDTSA-N
XLogP2.18
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2Z)-2-ethylidene-5-oxo-5-phenoxypent-3-enoic acid?
The IUPAC name of (E,2Z)-2-ethylidene-5-oxo-5-phenoxypent-3-enoic acid (CID 174429213) is (E,2Z)-2-ethylidene-5-oxo-5-phenoxypent-3-enoic acid.
What is the SMILES notation for (E,2Z)-2-ethylidene-5-oxo-5-phenoxypent-3-enoic acid?
The canonical SMILES for (E,2Z)-2-ethylidene-5-oxo-5-phenoxypent-3-enoic acid is C/C=C(/C=C/C(=O)Oc1ccccc1)C(=O)O.
What is the InChIKey of (E,2Z)-2-ethylidene-5-oxo-5-phenoxypent-3-enoic acid?
The InChIKey is BHRZMFSVENHIML-JOOSIWDTSA-N. The full InChI is InChI=1S/C13H12O4/c1-2-10(13(15)16)8-9-12(14)17-11-6-4-3-5-7-11/h2-9H,1H3,(H,15,16)/b9-8+,10-2-.
What are the key properties of (E,2Z)-2-ethylidene-5-oxo-5-phenoxypent-3-enoic acid?
(E,2Z)-2-ethylidene-5-oxo-5-phenoxypent-3-enoic acid has a molecular weight of 232.23 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2Z)-2-ethylidene-5-oxo-5-phenoxypent-3-enoic acid is sourced from PubChem (CID 174429213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).