(Z)-4-[2-hydroxy-3-[(Z)-4-oxobut-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid

C11H12O8 — CID 89216787

IUPAC(Z)-4-[2-hydroxy-3-[(Z)-4-oxobut-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid
SMILESO=C/C=C\C(=O)OCC(O)COC(=O)/C=C\C(=O)O
InChIInChI=1S/C11H12O8/c12-5-1-2-10(16)18-6-8(13)7-19-11(17)4-3-9(14)15/h1-5,8,13H,6-7H2,(H,14,15)/b2-1-,4-3-
InChIKeyLKHCKDJPKKAXJB-LOKDLIDFSA-N
MW272.21 g/mol
LogP-1.17
Rot. Bonds8

About (Z)-4-[2-hydroxy-3-[(Z)-4-oxobut-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid

(Z)-4-[2-hydroxy-3-[(Z)-4-oxobut-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid (PubChem CID 89216787) has the molecular formula C11H12O8 and a molecular weight of 272.21 g/mol. Its IUPAC name is (Z)-4-[2-hydroxy-3-[(Z)-4-oxobut-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[2-hydroxy-3-[(Z)-4-oxobut-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid
PubChem CID89216787
Molecular FormulaC11H12O8
Molecular Weight272.21 g/mol
Exact Mass272.05
IUPAC Name(Z)-4-[2-hydroxy-3-[(Z)-4-oxobut-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid
SMILESO=C/C=C\C(=O)OCC(O)COC(=O)/C=C\C(=O)O
InChIInChI=1S/C11H12O8/c12-5-1-2-10(16)18-6-8(13)7-19-11(17)4-3-9(14)15/h1-5,8,13H,6-7H2,(H,14,15)/b2-1-,4-3-
InChIKeyLKHCKDJPKKAXJB-LOKDLIDFSA-N
XLogP-1.17
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.21
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-4-oxobut-2-enoic acid
CID 90382332
4-(2,3-dihydroxypropoxy)-4-oxobut-2-enoic acid
CID 54038335
(E)-4-(2-ethylbutoxy)-4-oxobut-2-enoic acid
CID 88825906
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
(Z)-4-(4-ethyl-2-hydroxyoctoxy)-4-oxobut-2-enoic acid
CID 148549540
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid
CID 6446969
4-(2-methoxypropoxy)-4-oxobut-2-enoic acid
CID 54339045
(E)-4-(2-hydroxy-3,3,4-trimethylpentoxy)-4-oxobut-2-enoic acid
CID 139651963
4-(2,4-dimethylpentoxy)-4-oxobut-2-enoic acid
CID 54038646
bis(2-hydroxy-5-methylhexyl) (E)-but-2-enedioate
CID 88505446
4-[(2S,3S,4R,5R)-2,3-bis(3-carboxyprop-2-enoyloxy)-4,5,6-trihydroxyhexoxy]-4-oxobut-2-enoic acid
CID 91449850
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[2-hydroxy-3-[(Z)-4-oxobut-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[2-hydroxy-3-[(Z)-4-oxobut-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid (CID 89216787) is (Z)-4-[2-hydroxy-3-[(Z)-4-oxobut-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[2-hydroxy-3-[(Z)-4-oxobut-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[2-hydroxy-3-[(Z)-4-oxobut-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid is O=C/C=C\C(=O)OCC(O)COC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-[2-hydroxy-3-[(Z)-4-oxobut-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid?
The InChIKey is LKHCKDJPKKAXJB-LOKDLIDFSA-N. The full InChI is InChI=1S/C11H12O8/c12-5-1-2-10(16)18-6-8(13)7-19-11(17)4-3-9(14)15/h1-5,8,13H,6-7H2,(H,14,15)/b2-1-,4-3-.
What are the key properties of (Z)-4-[2-hydroxy-3-[(Z)-4-oxobut-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid?
(Z)-4-[2-hydroxy-3-[(Z)-4-oxobut-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid has a molecular weight of 272.21 g/mol, XLogP of -1.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[2-hydroxy-3-[(Z)-4-oxobut-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 89216787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).