2-[2-(2-methylprop-2-enoyloxy)ethyl]but-3-ene-1,2,3-tricarboxylic acid

C13H16O8 — CID 90808547

IUPAC2-[2-(2-methylprop-2-enoyloxy)ethyl]but-3-ene-1,2,3-tricarboxylic acid
SMILESC=C(C)C(=O)OCCC(CC(=O)O)(C(=C)C(=O)O)C(=O)O
InChIInChI=1S/C13H16O8/c1-7(2)11(18)21-5-4-13(12(19)20,6-9(14)15)8(3)10(16)17/h1,3-6H2,2H3,(H,14,15)(H,16,17)(H,19,20)
InChIKeyQTZJEBOKAPCEFN-UHFFFAOYSA-N
MW300.26 g/mol
LogP0.68
Rot. Bonds9

About 2-[2-(2-methylprop-2-enoyloxy)ethyl]but-3-ene-1,2,3-tricarboxylic acid

2-[2-(2-methylprop-2-enoyloxy)ethyl]but-3-ene-1,2,3-tricarboxylic acid (PubChem CID 90808547) has the molecular formula C13H16O8 and a molecular weight of 300.26 g/mol. Its IUPAC name is 2-[2-(2-methylprop-2-enoyloxy)ethyl]but-3-ene-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-[2-(2-methylprop-2-enoyloxy)ethyl]but-3-ene-1,2,3-tricarboxylic acid
PubChem CID90808547
Molecular FormulaC13H16O8
Molecular Weight300.26 g/mol
Exact Mass300.08
IUPAC Name2-[2-(2-methylprop-2-enoyloxy)ethyl]but-3-ene-1,2,3-tricarboxylic acid
SMILESC=C(C)C(=O)OCCC(CC(=O)O)(C(=C)C(=O)O)C(=O)O
InChIInChI=1S/C13H16O8/c1-7(2)11(18)21-5-4-13(12(19)20,6-9(14)15)8(3)10(16)17/h1,3-6H2,2H3,(H,14,15)(H,16,17)(H,19,20)
InChIKeyQTZJEBOKAPCEFN-UHFFFAOYSA-N
XLogP0.68
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,2-bis[2-(2-methylprop-2-enoyloxy)ethyl]butanedioic acid
CID 87354014
2-[2-(2-methylprop-2-enoyloxy)ethyl]-2-(2-methylprop-1-enyl)butanedioic acid
CID 161276010
2-(2-methoxyethyl)-3-methylidene-2-(2-oxobutyl)butanedioic acid
CID 22289074
2-[2-(2-ethoxyethoxy)-2-oxoethyl]-2-(2-ethoxyethyl)-3-methylidenebutanedioic acid
CID 22289026
[3-hydroxy-3-methyl-5-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
CID 122518361
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
bis(2-methylprop-2-enoic acid);2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 2-methylprop-2-enoate
CID 158009828
3,3-dimethylpentyl 2-methylprop-2-enoate
CID 20670454
methyl-[2-(2-methylprop-2-enoyloxy)ethyl]phosphinic acid
CID 130373144
3,3-dimethylhexyl 2-methylprop-2-enoate
CID 59157270
bis(trimethyl-[2-methyl-4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium) dichloride
CID 174680654
2-[2-(2-methylprop-2-enoyloxy)ethoxy]acetic acid
CID 23168599

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylprop-2-enoyloxy)ethyl]but-3-ene-1,2,3-tricarboxylic acid?
The IUPAC name of 2-[2-(2-methylprop-2-enoyloxy)ethyl]but-3-ene-1,2,3-tricarboxylic acid (CID 90808547) is 2-[2-(2-methylprop-2-enoyloxy)ethyl]but-3-ene-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-[2-(2-methylprop-2-enoyloxy)ethyl]but-3-ene-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-[2-(2-methylprop-2-enoyloxy)ethyl]but-3-ene-1,2,3-tricarboxylic acid is C=C(C)C(=O)OCCC(CC(=O)O)(C(=C)C(=O)O)C(=O)O.
What is the InChIKey of 2-[2-(2-methylprop-2-enoyloxy)ethyl]but-3-ene-1,2,3-tricarboxylic acid?
The InChIKey is QTZJEBOKAPCEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O8/c1-7(2)11(18)21-5-4-13(12(19)20,6-9(14)15)8(3)10(16)17/h1,3-6H2,2H3,(H,14,15)(H,16,17)(H,19,20).
What are the key properties of 2-[2-(2-methylprop-2-enoyloxy)ethyl]but-3-ene-1,2,3-tricarboxylic acid?
2-[2-(2-methylprop-2-enoyloxy)ethyl]but-3-ene-1,2,3-tricarboxylic acid has a molecular weight of 300.26 g/mol, XLogP of 0.68, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylprop-2-enoyloxy)ethyl]but-3-ene-1,2,3-tricarboxylic acid is sourced from PubChem (CID 90808547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).