(E)-4-oxo-4-(3-phenylpropoxy)but-2-enoic acid

C13H14O4 — CID 54583605

IUPAC(E)-4-oxo-4-(3-phenylpropoxy)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)OCCCc1ccccc1
InChIInChI=1S/C13H14O4/c14-12(15)8-9-13(16)17-10-4-7-11-5-2-1-3-6-11/h1-3,5-6,8-9H,4,7,10H2,(H,14,15)/b9-8+
InChIKeyIUBFRZPTFAZSEM-CMDGGOBGSA-N
MW234.25 g/mol
LogP1.80
Rot. Bonds6

About (E)-4-oxo-4-(3-phenylpropoxy)but-2-enoic acid

(E)-4-oxo-4-(3-phenylpropoxy)but-2-enoic acid (PubChem CID 54583605) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is (E)-4-oxo-4-(3-phenylpropoxy)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-(3-phenylpropoxy)but-2-enoic acid
PubChem CID54583605
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name(E)-4-oxo-4-(3-phenylpropoxy)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)OCCCc1ccccc1
InChIInChI=1S/C13H14O4/c14-12(15)8-9-13(16)17-10-4-7-11-5-2-1-3-6-11/h1-3,5-6,8-9H,4,7,10H2,(H,14,15)/b9-8+
InChIKeyIUBFRZPTFAZSEM-CMDGGOBGSA-N
XLogP1.80
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 ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-O-octyl 4-O-(3-phenylpropyl) (E)-but-2-enedioate
CID 91710158
4-O-(cyclohexylmethyl) 1-O-(3-phenylpropyl) (E)-but-2-enedioate
CID 91710137
3-phenylpropyl (E)-3-cyclopentylprop-2-enoate
CID 10634969
3-phenylpropyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 6234129
azane;4-oxo-4-phenylmethoxybut-2-enoic acid
CID 77366810
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
4-O-(2-chloro-6-fluorophenyl) 1-O-(3-phenylpropyl) (E)-but-2-enedioate
CID 91699548
2-phenylethyl (E)-but-2-enoate
CID 5354304
bis(3-phenylpropyl) hexanedioate
CID 59854363
2-phenylethyl 4-phenylbut-2-enoate
CID 151426246
bis(3-phenylpropyl) decanedioate
CID 91710064
4-O-benzyl 1-O-decyl (Z)-but-2-enedioate
CID 5369272

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-(3-phenylpropoxy)but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-(3-phenylpropoxy)but-2-enoic acid (CID 54583605) is (E)-4-oxo-4-(3-phenylpropoxy)but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-(3-phenylpropoxy)but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-(3-phenylpropoxy)but-2-enoic acid is O=C(O)/C=C/C(=O)OCCCc1ccccc1.
What is the InChIKey of (E)-4-oxo-4-(3-phenylpropoxy)but-2-enoic acid?
The InChIKey is IUBFRZPTFAZSEM-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H14O4/c14-12(15)8-9-13(16)17-10-4-7-11-5-2-1-3-6-11/h1-3,5-6,8-9H,4,7,10H2,(H,14,15)/b9-8+.
What are the key properties of (E)-4-oxo-4-(3-phenylpropoxy)but-2-enoic acid?
(E)-4-oxo-4-(3-phenylpropoxy)but-2-enoic acid has a molecular weight of 234.25 g/mol, XLogP of 1.80, 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-(3-phenylpropoxy)but-2-enoic acid is sourced from PubChem (CID 54583605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).