(E)-4-[(Z)-4-methoxybut-2-enoxy]-4-oxobut-2-enoic acid

C9H12O5 — CID 90437728

IUPAC(E)-4-[(Z)-4-methoxybut-2-enoxy]-4-oxobut-2-enoic acid
SMILESCOC/C=C\COC(=O)/C=C/C(=O)O
InChIInChI=1S/C9H12O5/c1-13-6-2-3-7-14-9(12)5-4-8(10)11/h2-5H,6-7H2,1H3,(H,10,11)/b3-2-,5-4+
InChIKeyJEFIOXLFZLKWFS-AWYLAFAOSA-N
MW200.19 g/mol
LogP0.37
Rot. Bonds6

About (E)-4-[(Z)-4-methoxybut-2-enoxy]-4-oxobut-2-enoic acid

(E)-4-[(Z)-4-methoxybut-2-enoxy]-4-oxobut-2-enoic acid (PubChem CID 90437728) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is (E)-4-[(Z)-4-methoxybut-2-enoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(Z)-4-methoxybut-2-enoxy]-4-oxobut-2-enoic acid
PubChem CID90437728
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name(E)-4-[(Z)-4-methoxybut-2-enoxy]-4-oxobut-2-enoic acid
SMILESCOC/C=C\COC(=O)/C=C/C(=O)O
InChIInChI=1S/C9H12O5/c1-13-6-2-3-7-14-9(12)5-4-8(10)11/h2-5H,6-7H2,1H3,(H,10,11)/b3-2-,5-4+
InChIKeyJEFIOXLFZLKWFS-AWYLAFAOSA-N
XLogP0.37
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(E)-4-oxo-4-pent-2-enoxybut-2-enoic acid
CID 139646437
methane;(E)-4-(2-methoxyethoxy)-4-oxobut-2-enoic acid
CID 157127007
4-(methoxymethoxy)-4-oxobut-2-enoic acid
CID 54076670
bis[(Z)-hex-2-enyl] (E)-but-2-enedioate
CID 24805711
(E)-4-(3-methylbut-2-enoxy)-4-oxobut-2-enoic acid
CID 87169103
(Z)-4-(3-methylbut-2-enoxy)-4-oxobut-2-enoic acid
CID 141051192
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
CID 87309385
CID 87309385
(E)-4-ethoxy-4-oxobut-2-enoic acid;zinc
CID 6450328
(Z)-4-ethoxy-4-oxobut-2-enoic acid;gadolinium
CID 175407847
sodium (E)-4-ethoxy-4-oxobut-2-enoic acid
CID 20838311

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(Z)-4-methoxybut-2-enoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(Z)-4-methoxybut-2-enoxy]-4-oxobut-2-enoic acid (CID 90437728) is (E)-4-[(Z)-4-methoxybut-2-enoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(Z)-4-methoxybut-2-enoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(Z)-4-methoxybut-2-enoxy]-4-oxobut-2-enoic acid is COC/C=C\COC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[(Z)-4-methoxybut-2-enoxy]-4-oxobut-2-enoic acid?
The InChIKey is JEFIOXLFZLKWFS-AWYLAFAOSA-N. The full InChI is InChI=1S/C9H12O5/c1-13-6-2-3-7-14-9(12)5-4-8(10)11/h2-5H,6-7H2,1H3,(H,10,11)/b3-2-,5-4+.
What are the key properties of (E)-4-[(Z)-4-methoxybut-2-enoxy]-4-oxobut-2-enoic acid?
(E)-4-[(Z)-4-methoxybut-2-enoxy]-4-oxobut-2-enoic acid has a molecular weight of 200.19 g/mol, XLogP of 0.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(Z)-4-methoxybut-2-enoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 90437728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).