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

C20H20O14 — CID 118513956

IUPAC3-[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
SMILESC/C(=C/C(=O)O)C(=O)OC(=O)/C(C)=C\C(=O)O.C=C(CC(=O)O)C(=O)OC(=O)C(=C)CC(=O)O
InChIInChI=1S/2C10H10O7/c2*1-5(3-7(11)12)9(15)17-10(16)6(2)4-8(13)14/h3-4H,1-2H3,(H,11,12)(H,13,14);1-4H2,(H,11,12)(H,13,14)/b5-3-,6-4-;
InChIKeyGYDRDMZTEGDPFY-VIOUERSGSA-N
MW484.37 g/mol
LogP0.24
Rot. Bonds10

About 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

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 (PubChem CID 118513956) has the molecular formula C20H20O14 and a molecular weight of 484.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID118513956
Molecular FormulaC20H20O14
Molecular Weight484.37 g/mol
Exact Mass484.09
IUPAC Name3-[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
SMILESC/C(=C/C(=O)O)C(=O)OC(=O)/C(C)=C\C(=O)O.C=C(CC(=O)O)C(=O)OC(=O)C(=C)CC(=O)O
InChIInChI=1S/2C10H10O7/c2*1-5(3-7(11)12)9(15)17-10(16)6(2)4-8(13)14/h3-4H,1-2H3,(H,11,12)(H,13,14);1-4H2,(H,11,12)(H,13,14)/b5-3-,6-4-;
InChIKeyGYDRDMZTEGDPFY-VIOUERSGSA-N
XLogP0.24
TPSA235.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.37
LogP ≤ 50.24
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-methoxycarbonylbut-3-enoic acid
CID 4613903
(Z)-3-methyl-4-(2-methylprop-2-enoxy)-4-oxobut-2-enoic acid
CID 139788326
dimethyl 2-methylidenebutanedioate;dimethyl propanedioate;bis(3-methylidene-4-oxopentanoic acid);(E)-3-methyl-4-oxopent-2-enoic acid;(E)-4-oxopent-2-enoic acid;propanedioic acid
CID 158058133
3-[2-[2-(carboxymethyl)prop-2-enoyloxy]ethoxycarbonyl]but-3-enoic acid
CID 54264281
3-(2-oxobutoxycarbonyl)but-3-enoic acid
CID 154276096
(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
barium(2+);3-ethoxycarbonylbut-3-enoic acid;hydride
CID 173454409
2-methylidenebutanedioic acid;methyl 2-methylprop-2-enoate
CID 18995564
3-(2-silylethenoxycarbonyl)but-3-enoic acid
CID 173198372
but-2-enedioic acid;furan-2,5-dione;2-methylbut-2-enedioic acid;2-methylidenebutanedioic acid
CID 157215300

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C(=C/C(=O)O)C(=O)OC(=O)/C(C)=C\C(=O)O.C=C(CC(=O)O)C(=O)OC(=O)C(=C)CC(=O)O.
What is the InChIKey of 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?
The InChIKey is GYDRDMZTEGDPFY-VIOUERSGSA-N. The full InChI is InChI=1S/2C10H10O7/c2*1-5(3-7(11)12)9(15)17-10(16)6(2)4-8(13)14/h3-4H,1-2H3,(H,11,12)(H,13,14);1-4H2,(H,11,12)(H,13,14)/b5-3-,6-4-;.
What are the key properties of 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?
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 has a molecular weight of 484.37 g/mol, XLogP of 0.24, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118513956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).