(E)-4-oxo-4-(1-phenylbut-3-enoxy)but-2-enoic acid

C14H14O4 — CID 18458468

IUPAC(E)-4-oxo-4-(1-phenylbut-3-enoxy)but-2-enoic acid
SMILESC=CCC(OC(=O)/C=C/C(=O)O)c1ccccc1
InChIInChI=1S/C14H14O4/c1-2-6-12(11-7-4-3-5-8-11)18-14(17)10-9-13(15)16/h2-5,7-10,12H,1,6H2,(H,15,16)/b10-9+
InChIKeyGMPQZGSIFHZLGZ-MDZDMXLPSA-N
MW246.26 g/mol
LogP2.49
Rot. Bonds6

About (E)-4-oxo-4-(1-phenylbut-3-enoxy)but-2-enoic acid

(E)-4-oxo-4-(1-phenylbut-3-enoxy)but-2-enoic acid (PubChem CID 18458468) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is (E)-4-oxo-4-(1-phenylbut-3-enoxy)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-(1-phenylbut-3-enoxy)but-2-enoic acid
PubChem CID18458468
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name(E)-4-oxo-4-(1-phenylbut-3-enoxy)but-2-enoic acid
SMILESC=CCC(OC(=O)/C=C/C(=O)O)c1ccccc1
InChIInChI=1S/C14H14O4/c1-2-6-12(11-7-4-3-5-8-11)18-14(17)10-9-13(15)16/h2-5,7-10,12H,1,6H2,(H,15,16)/b10-9+
InChIKeyGMPQZGSIFHZLGZ-MDZDMXLPSA-N
XLogP2.49
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-phenylbut-3-enyl] prop-2-enoate
CID 11195026
1-phenylbut-3-enyl carbamate
CID 126509930
1-phenylbut-3-enyl hydrogen sulfate
CID 87479107
dibenzhydryl (E)-but-2-enedioate
CID 19073748
1-phenylpropyl (E)-but-2-enoate
CID 22706710
methyl 2-(1-phenylbut-3-enoxy)acetate
CID 11775632
(2-ethenoxy-1-phenylethyl) prop-2-enoate
CID 150761582
[(1R)-1-naphthalen-2-ylbut-3-enyl] prop-2-enoate
CID 67366945
1-O-(2-methylpropyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate
CID 91721891
bis[bromo(phenyl)methyl] but-2-enedioate
CID 54262227
4,6-diphenylnona-1,8-dien-5-one
CID 69419927
1-O-(2,2-dichloroethyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate
CID 91714980

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-(1-phenylbut-3-enoxy)but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-(1-phenylbut-3-enoxy)but-2-enoic acid (CID 18458468) is (E)-4-oxo-4-(1-phenylbut-3-enoxy)but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-(1-phenylbut-3-enoxy)but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-(1-phenylbut-3-enoxy)but-2-enoic acid is C=CCC(OC(=O)/C=C/C(=O)O)c1ccccc1.
What is the InChIKey of (E)-4-oxo-4-(1-phenylbut-3-enoxy)but-2-enoic acid?
The InChIKey is GMPQZGSIFHZLGZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H14O4/c1-2-6-12(11-7-4-3-5-8-11)18-14(17)10-9-13(15)16/h2-5,7-10,12H,1,6H2,(H,15,16)/b10-9+.
What are the key properties of (E)-4-oxo-4-(1-phenylbut-3-enoxy)but-2-enoic acid?
(E)-4-oxo-4-(1-phenylbut-3-enoxy)but-2-enoic acid has a molecular weight of 246.26 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-(1-phenylbut-3-enoxy)but-2-enoic acid is sourced from PubChem (CID 18458468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).