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

C10H10O6 — CID 87846210

IUPAC4-O-(2-methylprop-2-enoyl) 1-O-(2-oxoethyl) (Z)-but-2-enedioate
SMILESC=C(C)C(=O)OC(=O)/C=C\C(=O)OCC=O
InChIInChI=1S/C10H10O6/c1-7(2)10(14)16-9(13)4-3-8(12)15-6-5-11/h3-5H,1,6H2,2H3/b4-3-
InChIKeyNIFLSUFGBVTBQJ-ARJAWSKDSA-N
MW226.18 g/mol
LogP-0.07
Rot. Bonds5

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

4-O-(2-methylprop-2-enoyl) 1-O-(2-oxoethyl) (Z)-but-2-enedioate (PubChem CID 87846210) has the molecular formula C10H10O6 and a molecular weight of 226.18 g/mol. Its IUPAC name is 4-O-(2-methylprop-2-enoyl) 1-O-(2-oxoethyl) (Z)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(2-methylprop-2-enoyl) 1-O-(2-oxoethyl) (Z)-but-2-enedioate
PubChem CID87846210
Molecular FormulaC10H10O6
Molecular Weight226.18 g/mol
Exact Mass226.05
IUPAC Name4-O-(2-methylprop-2-enoyl) 1-O-(2-oxoethyl) (Z)-but-2-enedioate
SMILESC=C(C)C(=O)OC(=O)/C=C\C(=O)OCC=O
InChIInChI=1S/C10H10O6/c1-7(2)10(14)16-9(13)4-3-8(12)15-6-5-11/h3-5H,1,6H2,2H3/b4-3-
InChIKeyNIFLSUFGBVTBQJ-ARJAWSKDSA-N
XLogP-0.07
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.18
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-(2-hydroxyethyl) 4-O-(2-methylprop-2-enoyl) (Z)-but-2-enedioate
CID 155095280
oxaldehydoyl 2-methylprop-2-enoate
CID 87845932
butane;prop-2-enoyl 2-methylprop-2-enoate
CID 174895083
2-oxoethyl 4-methyl-2-methylidene-3-oxopent-4-enoate
CID 54129062
prop-2-enoyl 2-methylprop-2-enoate;zinc
CID 146295420
bis[2-(aminomethyl)prop-2-enoyl] but-2-enedioate
CID 90924538
2-methylprop-1-ene;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 170331800
4-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O-(2-prop-2-enoyloxyethyl) (E)-but-2-enedioate
CID 178063715
2-oxoethyl 2-oxopropanoate
CID 87383810
bis(2-methylprop-2-enoyl) (Z)-but-2-enedioate;styrene
CID 87485822
bis(prop-2-enyl) (Z)-but-2-enedioate
CID 5354266
bis(prop-2-enyl) but-2-enedioate
CID 173228436

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-methylprop-2-enoyl) 1-O-(2-oxoethyl) (Z)-but-2-enedioate?
The IUPAC name of 4-O-(2-methylprop-2-enoyl) 1-O-(2-oxoethyl) (Z)-but-2-enedioate (CID 87846210) is 4-O-(2-methylprop-2-enoyl) 1-O-(2-oxoethyl) (Z)-but-2-enedioate.
What is the SMILES notation for 4-O-(2-methylprop-2-enoyl) 1-O-(2-oxoethyl) (Z)-but-2-enedioate?
The canonical SMILES for 4-O-(2-methylprop-2-enoyl) 1-O-(2-oxoethyl) (Z)-but-2-enedioate is C=C(C)C(=O)OC(=O)/C=C\C(=O)OCC=O.
What is the InChIKey of 4-O-(2-methylprop-2-enoyl) 1-O-(2-oxoethyl) (Z)-but-2-enedioate?
The InChIKey is NIFLSUFGBVTBQJ-ARJAWSKDSA-N. The full InChI is InChI=1S/C10H10O6/c1-7(2)10(14)16-9(13)4-3-8(12)15-6-5-11/h3-5H,1,6H2,2H3/b4-3-.
What are the key properties of 4-O-(2-methylprop-2-enoyl) 1-O-(2-oxoethyl) (Z)-but-2-enedioate?
4-O-(2-methylprop-2-enoyl) 1-O-(2-oxoethyl) (Z)-but-2-enedioate has a molecular weight of 226.18 g/mol, XLogP of -0.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-methylprop-2-enoyl) 1-O-(2-oxoethyl) (Z)-but-2-enedioate is sourced from PubChem (CID 87846210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).