(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid

C11H12O8 — CID 6446969

IUPAC(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid
SMILESCC(COC(=O)/C=C/C(=O)O)OC(=O)/C=C/C(=O)O
InChIInChI=1S/C11H12O8/c1-7(19-11(17)5-3-9(14)15)6-18-10(16)4-2-8(12)13/h2-5,7H,6H2,1H3,(H,12,13)(H,14,15)/b4-2+,5-3+
InChIKeyUWAPZLSSQZOFLR-ZUVMSYQZSA-N
MW272.21 g/mol
LogP-0.26
Rot. Bonds7

About (E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid

(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid (PubChem CID 6446969) has the molecular formula C11H12O8 and a molecular weight of 272.21 g/mol. Its IUPAC name is (E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid
PubChem CID6446969
Molecular FormulaC11H12O8
Molecular Weight272.21 g/mol
Exact Mass272.05
IUPAC Name(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid
SMILESCC(COC(=O)/C=C/C(=O)O)OC(=O)/C=C/C(=O)O
InChIInChI=1S/C11H12O8/c1-7(19-11(17)5-3-9(14)15)6-18-10(16)4-2-8(12)13/h2-5,7H,6H2,1H3,(H,12,13)(H,14,15)/b4-2+,5-3+
InChIKeyUWAPZLSSQZOFLR-ZUVMSYQZSA-N
XLogP-0.26
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.21
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methoxypropoxy)-4-oxobut-2-enoic acid
CID 54339045
(Z)-4-[2-(1-ethenoxyprop-1-en-2-yloxy)propoxy]-4-oxobut-2-enoic acid
CID 139924844
(E)-4-(4-ethoxy-4-oxobutan-2-yl)oxy-4-oxobut-2-enoic acid
CID 150493944
(E)-4-(2-ethylbutoxy)-4-oxobut-2-enoic acid
CID 88825906
4-(2,4-dimethylpentoxy)-4-oxobut-2-enoic acid
CID 54038646
bis(1-methoxypropan-2-yl) (E)-but-2-enedioate
CID 19782902
(E)-4-(4-methylhexan-2-yloxy)-4-oxobut-2-enoic acid
CID 150811634
1-O-ethyl 4-O-(1-methoxypropan-2-yl) (E)-but-2-enedioate
CID 102022486
(Z)-4-[1-[2-[bis[2-[(Z)-3-carboxyprop-2-enoyl]oxypropoxy]amino]ethyl-(2-hydroxypropoxy)amino]oxypropan-2-yloxy]-4-oxobut-2-enoic acid
CID 101285938
2-prop-2-enoyloxypropyl (E)-but-2-enoate
CID 174502403
CID 87309385
CID 87309385
(Z)-4-(3-aminobutan-2-yloxy)-4-oxobut-2-enoic acid
CID 88513418

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid (CID 6446969) is (E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid is CC(COC(=O)/C=C/C(=O)O)OC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid?
The InChIKey is UWAPZLSSQZOFLR-ZUVMSYQZSA-N. The full InChI is InChI=1S/C11H12O8/c1-7(19-11(17)5-3-9(14)15)6-18-10(16)4-2-8(12)13/h2-5,7H,6H2,1H3,(H,12,13)(H,14,15)/b4-2+,5-3+.
What are the key properties of (E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid?
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid has a molecular weight of 272.21 g/mol, XLogP of -0.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 6446969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).