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

C9H10O5 — CID 87874272

IUPAC(E)-4-oxo-4-(3-oxopent-4-enoxy)but-2-enoic acid
SMILESC=CC(=O)CCOC(=O)/C=C/C(=O)O
InChIInChI=1S/C9H10O5/c1-2-7(10)5-6-14-9(13)4-3-8(11)12/h2-4H,1,5-6H2,(H,11,12)/b4-3+
InChIKeyZKSFNEWFLIFFIW-ONEGZZNKSA-N
MW198.17 g/mol
LogP0.32
Rot. Bonds6

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

(E)-4-oxo-4-(3-oxopent-4-enoxy)but-2-enoic acid (PubChem CID 87874272) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is (E)-4-oxo-4-(3-oxopent-4-enoxy)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-(3-oxopent-4-enoxy)but-2-enoic acid
PubChem CID87874272
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Name(E)-4-oxo-4-(3-oxopent-4-enoxy)but-2-enoic acid
SMILESC=CC(=O)CCOC(=O)/C=C/C(=O)O
InChIInChI=1S/C9H10O5/c1-2-7(10)5-6-14-9(13)4-3-8(11)12/h2-4H,1,5-6H2,(H,11,12)/b4-3+
InChIKeyZKSFNEWFLIFFIW-ONEGZZNKSA-N
XLogP0.32
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
4-oxo-4-(4-prop-2-enoyloxybutoxy)but-2-enoic acid
CID 73413412
(Z)-4-oxo-4-pent-4-enoxybut-2-enoic acid
CID 141049132
(E)-4-(2-ethenoxyethoxy)-4-oxobut-2-enoic acid
CID 139924951
but-2-enedioic acid;2-hydroxyethyl prop-2-enoate
CID 173025199
(Z)-4-(2-fluoroethoxy)-4-oxobut-2-enoic acid
CID 87627186
(Z)-4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-4-oxobut-2-enoic acid
CID 90382332
methane;(E)-4-(2-methoxyethoxy)-4-oxobut-2-enoic acid
CID 157127007
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
4-[(Z)-4-oxo-4-prop-2-enoyloxybut-2-enoyl]oxybutanoic acid
CID 151545085
2,3-bis(2-prop-2-enoyloxyethyl)but-2-enedioic acid
CID 54300292
4-(4-hydroxybutoxy)-4-oxobut-2-enoic acid
CID 54424578

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-(3-oxopent-4-enoxy)but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-(3-oxopent-4-enoxy)but-2-enoic acid (CID 87874272) is (E)-4-oxo-4-(3-oxopent-4-enoxy)but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-(3-oxopent-4-enoxy)but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-(3-oxopent-4-enoxy)but-2-enoic acid is C=CC(=O)CCOC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-oxo-4-(3-oxopent-4-enoxy)but-2-enoic acid?
The InChIKey is ZKSFNEWFLIFFIW-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H10O5/c1-2-7(10)5-6-14-9(13)4-3-8(11)12/h2-4H,1,5-6H2,(H,11,12)/b4-3+.
What are the key properties of (E)-4-oxo-4-(3-oxopent-4-enoxy)but-2-enoic acid?
(E)-4-oxo-4-(3-oxopent-4-enoxy)but-2-enoic acid has a molecular weight of 198.17 g/mol, XLogP of 0.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-(3-oxopent-4-enoxy)but-2-enoic acid is sourced from PubChem (CID 87874272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).