(Z)-but-2-enedioic acid;2-hydroxyethyl prop-2-enoate;2-methylprop-2-eneperoxoic acid

C13H18O10 — CID 159827497

IUPAC(Z)-but-2-enedioic acid;2-hydroxyethyl prop-2-enoate;2-methylprop-2-eneperoxoic acid
SMILESC=C(C)C(=O)OO.C=CC(=O)OCCO.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C5H8O3.C4H4O4.C4H6O3/c1-2-5(7)8-4-3-6;5-3(6)1-2-4(7)8;1-3(2)4(5)7-6/h2,6H,1,3-4H2;1-2H,(H,5,6)(H,7,8);6H,1H2,2H3/b;2-1-;
InChIKeyPPBMUFOYTFJVIQ-FJOGWHKWSA-N
MW334.28 g/mol
LogP-0.00
Rot. Bonds6

About (Z)-but-2-enedioic acid;2-hydroxyethyl prop-2-enoate;2-methylprop-2-eneperoxoic acid

(Z)-but-2-enedioic acid;2-hydroxyethyl prop-2-enoate;2-methylprop-2-eneperoxoic acid (PubChem CID 159827497) has the molecular formula C13H18O10 and a molecular weight of 334.28 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-hydroxyethyl prop-2-enoate;2-methylprop-2-eneperoxoic acid.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;2-hydroxyethyl prop-2-enoate;2-methylprop-2-eneperoxoic acid
PubChem CID159827497
Molecular FormulaC13H18O10
Molecular Weight334.28 g/mol
Exact Mass334.09
IUPAC Name(Z)-but-2-enedioic acid;2-hydroxyethyl prop-2-enoate;2-methylprop-2-eneperoxoic acid
SMILESC=C(C)C(=O)OO.C=CC(=O)OCCO.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C5H8O3.C4H4O4.C4H6O3/c1-2-5(7)8-4-3-6;5-3(6)1-2-4(7)8;1-3(2)4(5)7-6/h2,6H,1,3-4H2;1-2H,(H,5,6)(H,7,8);6H,1H2,2H3/b;2-1-;
InChIKeyPPBMUFOYTFJVIQ-FJOGWHKWSA-N
XLogP-0.00
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 5-0.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

but-2-enedioic acid;2-hydroxyethyl prop-2-enoate
CID 173025199
2-hydroxyethyl prop-2-enoate;hydroxymethyl 2-methylprop-2-enoate
CID 159156853
2-hydroxyethyl 2-methylprop-2-enoate;2-hydroxyethyl prop-2-enoate;2-hydroxypropyl 2-methylprop-2-enoate;2-hydroxypropyl prop-2-enoate
CID 159540810
butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 23051015
2-hydroxyethyl prop-2-enoate;hexakis(prop-1-ene)
CID 173070225
2-hydroxyethyl prop-2-enoate;2-methylprop-2-enoic acid;propane-1,2-diol
CID 159522271
4-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O-(2-prop-2-enoyloxyethyl) (E)-but-2-enedioate
CID 178063715
2-hydroxyethyl prop-2-enoate;tridecyl 2-methylprop-2-enoate
CID 87841957
butyl prop-2-enoate;ethyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 159958630
ethanol;2-hydroxyethyl 2-methylprop-2-enoate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2-methylprop-2-enoate
CID 174939081
1-O-(2-hydroxyethyl) 4-O-(2-methylprop-2-enoyl) (Z)-but-2-enedioate
CID 155095280
(Z)-4-(carbamoylamino)-4-oxobut-2-enoic acid;2-hydroxyethyl prop-2-enoate
CID 86757520

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;2-hydroxyethyl prop-2-enoate;2-methylprop-2-eneperoxoic acid?
The IUPAC name of (Z)-but-2-enedioic acid;2-hydroxyethyl prop-2-enoate;2-methylprop-2-eneperoxoic acid (CID 159827497) is (Z)-but-2-enedioic acid;2-hydroxyethyl prop-2-enoate;2-methylprop-2-eneperoxoic acid.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-hydroxyethyl prop-2-enoate;2-methylprop-2-eneperoxoic acid?
The canonical SMILES for (Z)-but-2-enedioic acid;2-hydroxyethyl prop-2-enoate;2-methylprop-2-eneperoxoic acid is C=C(C)C(=O)OO.C=CC(=O)OCCO.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;2-hydroxyethyl prop-2-enoate;2-methylprop-2-eneperoxoic acid?
The InChIKey is PPBMUFOYTFJVIQ-FJOGWHKWSA-N. The full InChI is InChI=1S/C5H8O3.C4H4O4.C4H6O3/c1-2-5(7)8-4-3-6;5-3(6)1-2-4(7)8;1-3(2)4(5)7-6/h2,6H,1,3-4H2;1-2H,(H,5,6)(H,7,8);6H,1H2,2H3/b;2-1-;.
What are the key properties of (Z)-but-2-enedioic acid;2-hydroxyethyl prop-2-enoate;2-methylprop-2-eneperoxoic acid?
(Z)-but-2-enedioic acid;2-hydroxyethyl prop-2-enoate;2-methylprop-2-eneperoxoic acid has a molecular weight of 334.28 g/mol, XLogP of -0.00, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;2-hydroxyethyl prop-2-enoate;2-methylprop-2-eneperoxoic acid is sourced from PubChem (CID 159827497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).