(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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Related Compounds

mercury;(Z)-4-oxo-4-phenoxybut-2-enoic acid
CID 67065285
ethane;phenyl (2E,4E,5Z)-4-ethylidenehepta-2,5-dienoate
CID 142315513
dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate
CID 160774605
phenyl 3-(3-oxo-3-phenoxyprop-1-enoxy)prop-2-enoate
CID 70225991
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537
phenyl (Z)-4-(diethylamino)-4-oxobut-2-enoate
CID 139635825
(2-oxo-2-phenoxyethyl) (E)-but-2-enoate
CID 139920306
4-O-(3-hydroxy-5-methoxyphenyl) 1-O-phenyl (E)-but-2-enedioate
CID 130411741
dimethyl 5-[(E)-4-oxo-4-phenoxybut-2-enoyl]oxybenzene-1,3-dicarboxylate
CID 130409788
phenyl (E)-4-methoxybut-2-enoate
CID 174589073
phenyl 4,4-dichlorobut-2-enoate
CID 70163713

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).