2-[2-[(Z)-4-(3,4-dicarboxybut-3-enoyloxy)-3-methyl-4-oxobut-2-enoyl]oxy-2-oxoethyl]but-2-enedioic acid

C17H14O14 — CID 173315508

IUPAC2-[2-[(Z)-4-(3,4-dicarboxybut-3-enoyloxy)-3-methyl-4-oxobut-2-enoyl]oxy-2-oxoethyl]but-2-enedioic acid
SMILESC/C(=C/C(=O)OC(=O)CC(=CC(=O)O)C(=O)O)C(=O)OC(=O)CC(=CC(=O)O)C(=O)O
InChIInChI=1S/C17H14O14/c1-7(17(29)31-14(24)6-9(16(27)28)4-11(20)21)2-12(22)30-13(23)5-8(15(25)26)3-10(18)19/h2-4H,5-6H2,1H3,(H,18,19)(H,20,21)(H,25,26)(H,27,28)/b7-2-,8-3?,9-4?
InChIKeyPSNYFSCTKRFHLQ-AIKNVHLNSA-N
MW442.29 g/mol
LogP-0.96
Rot. Bonds10

About 2-[2-[(Z)-4-(3,4-dicarboxybut-3-enoyloxy)-3-methyl-4-oxobut-2-enoyl]oxy-2-oxoethyl]but-2-enedioic acid

2-[2-[(Z)-4-(3,4-dicarboxybut-3-enoyloxy)-3-methyl-4-oxobut-2-enoyl]oxy-2-oxoethyl]but-2-enedioic acid (PubChem CID 173315508) has the molecular formula C17H14O14 and a molecular weight of 442.29 g/mol. Its IUPAC name is 2-[2-[(Z)-4-(3,4-dicarboxybut-3-enoyloxy)-3-methyl-4-oxobut-2-enoyl]oxy-2-oxoethyl]but-2-enedioic acid.

Molecular Properties

Compound Name2-[2-[(Z)-4-(3,4-dicarboxybut-3-enoyloxy)-3-methyl-4-oxobut-2-enoyl]oxy-2-oxoethyl]but-2-enedioic acid
PubChem CID173315508
Molecular FormulaC17H14O14
Molecular Weight442.29 g/mol
Exact Mass442.04
IUPAC Name2-[2-[(Z)-4-(3,4-dicarboxybut-3-enoyloxy)-3-methyl-4-oxobut-2-enoyl]oxy-2-oxoethyl]but-2-enedioic acid
SMILESC/C(=C/C(=O)OC(=O)CC(=CC(=O)O)C(=O)O)C(=O)OC(=O)CC(=CC(=O)O)C(=O)O
InChIInChI=1S/C17H14O14/c1-7(17(29)31-14(24)6-9(16(27)28)4-11(20)21)2-12(22)30-13(23)5-8(15(25)26)3-10(18)19/h2-4H,5-6H2,1H3,(H,18,19)(H,20,21)(H,25,26)(H,27,28)/b7-2-,8-3?,9-4?
InChIKeyPSNYFSCTKRFHLQ-AIKNVHLNSA-N
XLogP-0.96
TPSA235.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.29
LogP ≤ 5-0.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(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
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)-but-2-enedioic acid;(Z)-2-ethylbut-2-enedioic acid
CID 134261232
(Z)-2-(3-methoxypropyl)but-2-enedioic acid;2-methylprop-1-ene
CID 157279487
4-O-butyl 1-O-methyl 2-methylbut-2-enedioate
CID 175490219
dimethyl 2-methylbut-2-enedioate
CID 12045
1-O-methyl 4-O-propyl 2-methylbut-2-enedioate
CID 175490226
1-O-(dimethylcarbamoyl) 4-O-methyl (E)-2-methylbut-2-enedioate
CID 160975719
(Z)-2-(2-bromoethyl)but-2-enedioic acid
CID 19955329
azane;dimethyl (E)-2-methylbut-2-enedioate
CID 139366978
4-O-ethyl 1-O-[(E)-4-methoxy-4-oxobut-2-enoyl] (E)-2-methylbut-2-enedioate
CID 146540945
3-methyl-4-oxo-4-(2-prop-2-enoyloxyethoxy)but-2-enoic acid
CID 90702517

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-4-(3,4-dicarboxybut-3-enoyloxy)-3-methyl-4-oxobut-2-enoyl]oxy-2-oxoethyl]but-2-enedioic acid?
The IUPAC name of 2-[2-[(Z)-4-(3,4-dicarboxybut-3-enoyloxy)-3-methyl-4-oxobut-2-enoyl]oxy-2-oxoethyl]but-2-enedioic acid (CID 173315508) is 2-[2-[(Z)-4-(3,4-dicarboxybut-3-enoyloxy)-3-methyl-4-oxobut-2-enoyl]oxy-2-oxoethyl]but-2-enedioic acid.
What is the SMILES notation for 2-[2-[(Z)-4-(3,4-dicarboxybut-3-enoyloxy)-3-methyl-4-oxobut-2-enoyl]oxy-2-oxoethyl]but-2-enedioic acid?
The canonical SMILES for 2-[2-[(Z)-4-(3,4-dicarboxybut-3-enoyloxy)-3-methyl-4-oxobut-2-enoyl]oxy-2-oxoethyl]but-2-enedioic acid is C/C(=C/C(=O)OC(=O)CC(=CC(=O)O)C(=O)O)C(=O)OC(=O)CC(=CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[(Z)-4-(3,4-dicarboxybut-3-enoyloxy)-3-methyl-4-oxobut-2-enoyl]oxy-2-oxoethyl]but-2-enedioic acid?
The InChIKey is PSNYFSCTKRFHLQ-AIKNVHLNSA-N. The full InChI is InChI=1S/C17H14O14/c1-7(17(29)31-14(24)6-9(16(27)28)4-11(20)21)2-12(22)30-13(23)5-8(15(25)26)3-10(18)19/h2-4H,5-6H2,1H3,(H,18,19)(H,20,21)(H,25,26)(H,27,28)/b7-2-,8-3?,9-4?.
What are the key properties of 2-[2-[(Z)-4-(3,4-dicarboxybut-3-enoyloxy)-3-methyl-4-oxobut-2-enoyl]oxy-2-oxoethyl]but-2-enedioic acid?
2-[2-[(Z)-4-(3,4-dicarboxybut-3-enoyloxy)-3-methyl-4-oxobut-2-enoyl]oxy-2-oxoethyl]but-2-enedioic acid has a molecular weight of 442.29 g/mol, XLogP of -0.96, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-4-(3,4-dicarboxybut-3-enoyloxy)-3-methyl-4-oxobut-2-enoyl]oxy-2-oxoethyl]but-2-enedioic acid is sourced from PubChem (CID 173315508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).