[2-[(3-formyloxy-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] prop-2-enoate

C13H16O6 — CID 88872558

IUPAC[2-[(3-formyloxy-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] prop-2-enoate
SMILESC=CC(=O)OCC(=O)OC1C2CCC(C2)C1OC=O
InChIInChI=1S/C13H16O6/c1-2-10(15)17-6-11(16)19-13-9-4-3-8(5-9)12(13)18-7-14/h2,7-9,12-13H,1,3-6H2
InChIKeyFDGDQICLWJDNOS-UHFFFAOYSA-N
MW268.26 g/mol
LogP0.60
Rot. Bonds6

About [2-[(3-formyloxy-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] prop-2-enoate

[2-[(3-formyloxy-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] prop-2-enoate (PubChem CID 88872558) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is [2-[(3-formyloxy-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[(3-formyloxy-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] prop-2-enoate
PubChem CID88872558
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Name[2-[(3-formyloxy-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] prop-2-enoate
SMILESC=CC(=O)OCC(=O)OC1C2CCC(C2)C1OC=O
InChIInChI=1S/C13H16O6/c1-2-10(15)17-6-11(16)19-13-9-4-3-8(5-9)12(13)18-7-14/h2,7-9,12-13H,1,3-6H2
InChIKeyFDGDQICLWJDNOS-UHFFFAOYSA-N
XLogP0.60
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[(3-formyloxy-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] prop-2-enoate with MolForge

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Related Compounds

(3-formyloxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
CID 89109150
(3-formyloxy-5-methyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
CID 89063658
(2-ethenoxy-2-oxoethyl) prop-2-enoate
CID 18411317
[2-(4-methyl-2-oxooxan-3-yl)oxy-2-oxoethyl] prop-2-enoate
CID 123601324
[2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] prop-2-enoate
CID 59623140
[2-(3,4-dimethyl-5-oxooxolan-2-yl)oxy-2-oxoethyl] prop-2-enoate
CID 59460074
[2-(1,4-dioxocan-2-yloxy)-2-oxoethyl] prop-2-enoate
CID 59638041
[2-oxo-2-[2-[[2-[4-[2-oxo-2-[2-(2-prop-2-enoyloxyacetyl)oxyethoxyamino]ethyl]cyclohexyl]acetyl]amino]oxyethoxy]ethyl] prop-2-enoate
CID 54396433
[2-(3-methyl-5-oxooxolan-2-yl)oxy-2-oxoethyl] prop-2-enoate
CID 59460095
2-(prop-2-enoyloxymethyl)prop-2-enyl prop-2-enoate
CID 87837964
[2-(1,4-oxathiepan-3-yloxy)-2-oxoethyl] prop-2-enoate
CID 59638097
[3-(prop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl prop-2-enoate
CID 91104364

Frequently Asked Questions

What is the IUPAC name of [2-[(3-formyloxy-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] prop-2-enoate?
The IUPAC name of [2-[(3-formyloxy-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] prop-2-enoate (CID 88872558) is [2-[(3-formyloxy-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] prop-2-enoate.
What is the SMILES notation for [2-[(3-formyloxy-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] prop-2-enoate?
The canonical SMILES for [2-[(3-formyloxy-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] prop-2-enoate is C=CC(=O)OCC(=O)OC1C2CCC(C2)C1OC=O.
What is the InChIKey of [2-[(3-formyloxy-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] prop-2-enoate?
The InChIKey is FDGDQICLWJDNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O6/c1-2-10(15)17-6-11(16)19-13-9-4-3-8(5-9)12(13)18-7-14/h2,7-9,12-13H,1,3-6H2.
What are the key properties of [2-[(3-formyloxy-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] prop-2-enoate?
[2-[(3-formyloxy-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] prop-2-enoate has a molecular weight of 268.26 g/mol, XLogP of 0.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-formyloxy-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] prop-2-enoate is sourced from PubChem (CID 88872558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).