[3-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxy]-2,3-dioxopropyl] 2-methylprop-2-enoate

C17H24O5 — CID 118503786

IUPAC[3-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxy]-2,3-dioxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)C(=O)OC(C)(C)C1CC2CCC1C2
InChIInChI=1S/C17H24O5/c1-10(2)15(19)21-9-14(18)16(20)22-17(3,4)13-8-11-5-6-12(13)7-11/h11-13H,1,5-9H2,2-4H3
InChIKeyUJOZDCRSLXYNEP-UHFFFAOYSA-N
MW308.37 g/mol
LogP2.43
Rot. Bonds6

About [3-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxy]-2,3-dioxopropyl] 2-methylprop-2-enoate

[3-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxy]-2,3-dioxopropyl] 2-methylprop-2-enoate (PubChem CID 118503786) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is [3-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxy]-2,3-dioxopropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxy]-2,3-dioxopropyl] 2-methylprop-2-enoate
PubChem CID118503786
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name[3-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxy]-2,3-dioxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)C(=O)OC(C)(C)C1CC2CCC1C2
InChIInChI=1S/C17H24O5/c1-10(2)15(19)21-9-14(18)16(20)22-17(3,4)13-8-11-5-6-12(13)7-11/h11-13H,1,5-9H2,2-4H3
InChIKeyUJOZDCRSLXYNEP-UHFFFAOYSA-N
XLogP2.43
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2-methylpropanoate;ethane
CID 123922780
2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl piperidine-1-carboxylate
CID 170530193
4-[2-[(4R)-2-bicyclo[2.2.1]heptanyl]propan-2-yloxycarbonyloxy]-1,1,2-trifluorobutane-1-sulfonic acid
CID 90071111
2-(2-bicyclo[2.2.1]heptanyl)butan-2-yl 2-methylpropanoate
CID 59491988
[1-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxy]-1-oxopropan-2-yl] 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate
CID 130310919
2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl formate
CID 126747382
[2-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluorobutan-2-yl] 2-(trifluoromethyl)prop-2-enoate
CID 87940851
[1-(2-bicyclo[2.2.1]heptanyl)-1-iodopropyl] acetate
CID 89484464
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate
CID 158269161
2-(8-tricyclo[5.2.1.02,6]decanyl)propan-2-yl 2-methylprop-2-enoate
CID 22898239
1-(2-bicyclo[2.2.1]heptanyl)-1-fluoro-2-methylprop-2-ene-1-sulfonic acid
CID 123809858
2-(1,1-difluoroethyl)bicyclo[2.2.1]heptane
CID 68641749

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxy]-2,3-dioxopropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxy]-2,3-dioxopropyl] 2-methylprop-2-enoate (CID 118503786) is [3-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxy]-2,3-dioxopropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxy]-2,3-dioxopropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxy]-2,3-dioxopropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(=O)C(=O)OC(C)(C)C1CC2CCC1C2.
What is the InChIKey of [3-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxy]-2,3-dioxopropyl] 2-methylprop-2-enoate?
The InChIKey is UJOZDCRSLXYNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O5/c1-10(2)15(19)21-9-14(18)16(20)22-17(3,4)13-8-11-5-6-12(13)7-11/h11-13H,1,5-9H2,2-4H3.
What are the key properties of [3-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxy]-2,3-dioxopropyl] 2-methylprop-2-enoate?
[3-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxy]-2,3-dioxopropyl] 2-methylprop-2-enoate has a molecular weight of 308.37 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxy]-2,3-dioxopropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 118503786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).