2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,9-dioxatricyclo[4.3.0.03,8]nona-1,3(8)-diene-6-carboxylic acid

C14H10O9 — CID 129276816

IUPAC2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,9-dioxatricyclo[4.3.0.03,8]nona-1,3(8)-diene-6-carboxylic acid
SMILESC=C(C)C(=O)OCC(=O)Oc1c2oc3c1OC(=O)C2(C(=O)O)C3
InChIInChI=1S/C14H10O9/c1-5(2)11(16)20-4-7(15)22-9-8-6-3-14(12(17)18,10(9)21-6)13(19)23-8/h1,3-4H2,2H3,(H,17,18)
InChIKeySLSYYFZUOZTCBL-UHFFFAOYSA-N
MW322.23 g/mol
LogP0.10
Rot. Bonds5

About 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,9-dioxatricyclo[4.3.0.03,8]nona-1,3(8)-diene-6-carboxylic acid

2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,9-dioxatricyclo[4.3.0.03,8]nona-1,3(8)-diene-6-carboxylic acid (PubChem CID 129276816) has the molecular formula C14H10O9 and a molecular weight of 322.23 g/mol. Its IUPAC name is 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,9-dioxatricyclo[4.3.0.03,8]nona-1,3(8)-diene-6-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,9-dioxatricyclo[4.3.0.03,8]nona-1,3(8)-diene-6-carboxylic acid
PubChem CID129276816
Molecular FormulaC14H10O9
Molecular Weight322.23 g/mol
Exact Mass322.03
IUPAC Name2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,9-dioxatricyclo[4.3.0.03,8]nona-1,3(8)-diene-6-carboxylic acid
SMILESC=C(C)C(=O)OCC(=O)Oc1c2oc3c1OC(=O)C2(C(=O)O)C3
InChIInChI=1S/C14H10O9/c1-5(2)11(16)20-4-7(15)22-9-8-6-3-14(12(17)18,10(9)21-6)13(19)23-8/h1,3-4H2,2H3,(H,17,18)
InChIKeySLSYYFZUOZTCBL-UHFFFAOYSA-N
XLogP0.10
TPSA129.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

[2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-oxoethyl] 2-methylprop-2-enoate
CID 87168536
[2-oxo-2-(1-prop-1-en-2-ylcyclohexyl)oxyethyl] 2-methylprop-2-enoate
CID 159618515
(2-anthracen-9-yloxy-2-oxoethyl) 2-methylprop-2-enoate
CID 177106308
[2-[2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 58663419
(2-methoxy-2-oxoethyl) 2-methylprop-2-enoate
CID 22289237
[2-(2-fluoro-6-formylphenoxy)-2-oxoethyl] 2-methylprop-2-enoate
CID 141075955
ethene;[2-[2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 173091400
[2-[2-(1-adamantylmethoxy)-2-oxoethoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 58106029
[2-oxo-2-[(4-oxo-5-oxatetracyclo[4.4.0.02,8.02,10]decan-7-yl)oxy]ethyl] 2-methylprop-2-enoate
CID 134170332
[2-(5-methyl-2-oxooxan-3-yl)oxy-2-oxoethyl] 2-methylprop-2-enoate
CID 68793673
[2-[3,5-bis(trifluoromethyl)phenoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 88579230
[2-(1,3-dioxoisoindol-2-yl)oxy-2-oxoethyl] 2-methylprop-2-enoate
CID 170058298

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,9-dioxatricyclo[4.3.0.03,8]nona-1,3(8)-diene-6-carboxylic acid?
The IUPAC name of 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,9-dioxatricyclo[4.3.0.03,8]nona-1,3(8)-diene-6-carboxylic acid (CID 129276816) is 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,9-dioxatricyclo[4.3.0.03,8]nona-1,3(8)-diene-6-carboxylic acid.
What is the SMILES notation for 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,9-dioxatricyclo[4.3.0.03,8]nona-1,3(8)-diene-6-carboxylic acid?
The canonical SMILES for 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,9-dioxatricyclo[4.3.0.03,8]nona-1,3(8)-diene-6-carboxylic acid is C=C(C)C(=O)OCC(=O)Oc1c2oc3c1OC(=O)C2(C(=O)O)C3.
What is the InChIKey of 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,9-dioxatricyclo[4.3.0.03,8]nona-1,3(8)-diene-6-carboxylic acid?
The InChIKey is SLSYYFZUOZTCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O9/c1-5(2)11(16)20-4-7(15)22-9-8-6-3-14(12(17)18,10(9)21-6)13(19)23-8/h1,3-4H2,2H3,(H,17,18).
What are the key properties of 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,9-dioxatricyclo[4.3.0.03,8]nona-1,3(8)-diene-6-carboxylic acid?
2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,9-dioxatricyclo[4.3.0.03,8]nona-1,3(8)-diene-6-carboxylic acid has a molecular weight of 322.23 g/mol, XLogP of 0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,9-dioxatricyclo[4.3.0.03,8]nona-1,3(8)-diene-6-carboxylic acid is sourced from PubChem (CID 129276816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).