1-O-(2-hydroxyethyl) 4-O-(2-methylprop-2-enoyl) (Z)-but-2-enedioate

C10H12O6 — CID 155095280

IUPAC1-O-(2-hydroxyethyl) 4-O-(2-methylprop-2-enoyl) (Z)-but-2-enedioate
SMILESC=C(C)C(=O)OC(=O)/C=C\C(=O)OCCO
InChIInChI=1S/C10H12O6/c1-7(2)10(14)16-9(13)4-3-8(12)15-6-5-11/h3-4,11H,1,5-6H2,2H3/b4-3-
InChIKeyUDFLFNQBWYSWJI-ARJAWSKDSA-N
MW228.20 g/mol
LogP-0.28
Rot. Bonds5

About 1-O-(2-hydroxyethyl) 4-O-(2-methylprop-2-enoyl) (Z)-but-2-enedioate

1-O-(2-hydroxyethyl) 4-O-(2-methylprop-2-enoyl) (Z)-but-2-enedioate (PubChem CID 155095280) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is 1-O-(2-hydroxyethyl) 4-O-(2-methylprop-2-enoyl) (Z)-but-2-enedioate.

Molecular Properties

Compound Name1-O-(2-hydroxyethyl) 4-O-(2-methylprop-2-enoyl) (Z)-but-2-enedioate
PubChem CID155095280
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Name1-O-(2-hydroxyethyl) 4-O-(2-methylprop-2-enoyl) (Z)-but-2-enedioate
SMILESC=C(C)C(=O)OC(=O)/C=C\C(=O)OCCO
InChIInChI=1S/C10H12O6/c1-7(2)10(14)16-9(13)4-3-8(12)15-6-5-11/h3-4,11H,1,5-6H2,2H3/b4-3-
InChIKeyUDFLFNQBWYSWJI-ARJAWSKDSA-N
XLogP-0.28
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-O-(2-methylprop-2-enoyl) 1-O-(2-oxoethyl) (Z)-but-2-enedioate
CID 87846210
bis(2-hydroxyethyl) (E)-but-2-enedioate
CID 14094562
2-hydroxyethyl prop-2-enoate;hydroxymethyl 2-methylprop-2-enoate
CID 159156853
2-hydroxyethyl 2-methylprop-2-enoate;octakis(prop-1-ene)
CID 173395322
4-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O-(2-prop-2-enoyloxyethyl) (E)-but-2-enedioate
CID 178063715
2-(2-hydroxyethoxy)ethanol;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 174279431
(Z)-but-2-enedioic acid;2-hydroxyethyl prop-2-enoate;2-methylprop-2-eneperoxoic acid
CID 159827497
2-methylprop-2-enoyl 3-hydroxy-3-(2-hydroxyethoxy)-2-methylprop-2-enoate
CID 174910675
2-hydroxyethyl 2-methylprop-2-enoate;phosphorous acid
CID 162067648
butane-1,4-diol;prop-2-enoyl 2-methylprop-2-enoate
CID 87815570
4-O-acetyl 1-O-(3-hydroxypropyl) (Z)-but-2-enedioate
CID 174432710
(Z)-4-(2-hydroxyethoxy)-4-oxobut-2-enoate
CID 59904350

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-hydroxyethyl) 4-O-(2-methylprop-2-enoyl) (Z)-but-2-enedioate?
The IUPAC name of 1-O-(2-hydroxyethyl) 4-O-(2-methylprop-2-enoyl) (Z)-but-2-enedioate (CID 155095280) is 1-O-(2-hydroxyethyl) 4-O-(2-methylprop-2-enoyl) (Z)-but-2-enedioate.
What is the SMILES notation for 1-O-(2-hydroxyethyl) 4-O-(2-methylprop-2-enoyl) (Z)-but-2-enedioate?
The canonical SMILES for 1-O-(2-hydroxyethyl) 4-O-(2-methylprop-2-enoyl) (Z)-but-2-enedioate is C=C(C)C(=O)OC(=O)/C=C\C(=O)OCCO.
What is the InChIKey of 1-O-(2-hydroxyethyl) 4-O-(2-methylprop-2-enoyl) (Z)-but-2-enedioate?
The InChIKey is UDFLFNQBWYSWJI-ARJAWSKDSA-N. The full InChI is InChI=1S/C10H12O6/c1-7(2)10(14)16-9(13)4-3-8(12)15-6-5-11/h3-4,11H,1,5-6H2,2H3/b4-3-.
What are the key properties of 1-O-(2-hydroxyethyl) 4-O-(2-methylprop-2-enoyl) (Z)-but-2-enedioate?
1-O-(2-hydroxyethyl) 4-O-(2-methylprop-2-enoyl) (Z)-but-2-enedioate has a molecular weight of 228.20 g/mol, XLogP of -0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-hydroxyethyl) 4-O-(2-methylprop-2-enoyl) (Z)-but-2-enedioate is sourced from PubChem (CID 155095280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).