(Z)-4-[(Z)-4-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-3-methyl-4-oxobut-2-enoyl]oxy-3-methyl-4-oxobut-2-enoic acid

C15H14O10 — CID 87894319

IUPAC(Z)-4-[(Z)-4-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-3-methyl-4-oxobut-2-enoyl]oxy-3-methyl-4-oxobut-2-enoic acid
SMILESC/C(=C/C(=O)O)C(=O)OC(=O)/C=C(/C)C(=O)OC(=O)/C(C)=C\C(=O)O
InChIInChI=1S/C15H14O10/c1-7(4-10(16)17)13(21)24-12(20)6-9(3)15(23)25-14(22)8(2)5-11(18)19/h4-6H,1-3H3,(H,16,17)(H,18,19)/b7-4-,8-5-,9-6-
InChIKeyGCZHRHYKZLMVNU-PXLQOLDUSA-N
MW354.27 g/mol
LogP0.13
Rot. Bonds6

About (Z)-4-[(Z)-4-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-3-methyl-4-oxobut-2-enoyl]oxy-3-methyl-4-oxobut-2-enoic acid

(Z)-4-[(Z)-4-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-3-methyl-4-oxobut-2-enoyl]oxy-3-methyl-4-oxobut-2-enoic acid (PubChem CID 87894319) has the molecular formula C15H14O10 and a molecular weight of 354.27 g/mol. Its IUPAC name is (Z)-4-[(Z)-4-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-3-methyl-4-oxobut-2-enoyl]oxy-3-methyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(Z)-4-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-3-methyl-4-oxobut-2-enoyl]oxy-3-methyl-4-oxobut-2-enoic acid
PubChem CID87894319
Molecular FormulaC15H14O10
Molecular Weight354.27 g/mol
Exact Mass354.06
IUPAC Name(Z)-4-[(Z)-4-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-3-methyl-4-oxobut-2-enoyl]oxy-3-methyl-4-oxobut-2-enoic acid
SMILESC/C(=C/C(=O)O)C(=O)OC(=O)/C=C(/C)C(=O)OC(=O)/C(C)=C\C(=O)O
InChIInChI=1S/C15H14O10/c1-7(4-10(16)17)13(21)24-12(20)6-9(3)15(23)25-14(22)8(2)5-11(18)19/h4-6H,1-3H3,(H,16,17)(H,18,19)/b7-4-,8-5-,9-6-
InChIKeyGCZHRHYKZLMVNU-PXLQOLDUSA-N
XLogP0.13
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-4-[(Z)-4-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-3-methyl-4-oxobut-2-enoyl]oxy-3-methyl-4-oxobut-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[2-[(Z)-4-(3,4-dicarboxybut-3-enoyloxy)-3-methyl-4-oxobut-2-enoyl]oxy-2-oxoethyl]but-2-enedioic acid
CID 173315508
3-[2-(carboxymethyl)prop-2-enoyloxycarbonyl]but-3-enoic acid;(Z)-4-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-3-methyl-4-oxobut-2-enoic acid
CID 118513956
(Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enoic acid
CID 139788321
3-methyl-4-oxo-4-(2-prop-2-enoyloxyethoxy)but-2-enoic acid
CID 90702517
prop-2-enoyl 2-methyl-4-oxohexa-2,5-dienoate
CID 90905930
bis((E)-2-methylbut-2-enedioic acid);zirconium
CID 146019810
(E)-3-methyl-4-oxo-4-pentan-3-yloxybut-2-enoic acid
CID 139892068
(Z)-3-methyl-4-(2-methylprop-2-enoxy)-4-oxobut-2-enoic acid
CID 139788326
bis(trimethylsilyl) (E)-2-methylbut-2-enedioate
CID 12598819
dimethyl 2-methylbut-2-enedioate
CID 12045
acetyl 2-methyl-4-oxopent-2-enoate
CID 175251426
1-O-(dimethylcarbamoyl) 4-O-methyl (E)-2-methylbut-2-enedioate
CID 160975719

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(Z)-4-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-3-methyl-4-oxobut-2-enoyl]oxy-3-methyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[(Z)-4-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-3-methyl-4-oxobut-2-enoyl]oxy-3-methyl-4-oxobut-2-enoic acid (CID 87894319) is (Z)-4-[(Z)-4-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-3-methyl-4-oxobut-2-enoyl]oxy-3-methyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(Z)-4-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-3-methyl-4-oxobut-2-enoyl]oxy-3-methyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[(Z)-4-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-3-methyl-4-oxobut-2-enoyl]oxy-3-methyl-4-oxobut-2-enoic acid is C/C(=C/C(=O)O)C(=O)OC(=O)/C=C(/C)C(=O)OC(=O)/C(C)=C\C(=O)O.
What is the InChIKey of (Z)-4-[(Z)-4-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-3-methyl-4-oxobut-2-enoyl]oxy-3-methyl-4-oxobut-2-enoic acid?
The InChIKey is GCZHRHYKZLMVNU-PXLQOLDUSA-N. The full InChI is InChI=1S/C15H14O10/c1-7(4-10(16)17)13(21)24-12(20)6-9(3)15(23)25-14(22)8(2)5-11(18)19/h4-6H,1-3H3,(H,16,17)(H,18,19)/b7-4-,8-5-,9-6-.
What are the key properties of (Z)-4-[(Z)-4-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-3-methyl-4-oxobut-2-enoyl]oxy-3-methyl-4-oxobut-2-enoic acid?
(Z)-4-[(Z)-4-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-3-methyl-4-oxobut-2-enoyl]oxy-3-methyl-4-oxobut-2-enoic acid has a molecular weight of 354.27 g/mol, XLogP of 0.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(Z)-4-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-3-methyl-4-oxobut-2-enoyl]oxy-3-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 87894319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).