[2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl] 2-methylpropanoate

C13H20O4 — CID 118910595

IUPAC[2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCC(=O)OC1CC2CCC1C2
InChIInChI=1S/C13H20O4/c1-8(2)13(15)16-7-12(14)17-11-6-9-3-4-10(11)5-9/h8-11H,3-7H2,1-2H3
InChIKeyQJOATJHFEHQMQA-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.92
Rot. Bonds4

About [2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl] 2-methylpropanoate

[2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl] 2-methylpropanoate (PubChem CID 118910595) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is [2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl] 2-methylpropanoate
PubChem CID118910595
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name[2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCC(=O)OC1CC2CCC1C2
InChIInChI=1S/C13H20O4/c1-8(2)13(15)16-7-12(14)17-11-6-9-3-4-10(11)5-9/h8-11H,3-7H2,1-2H3
InChIKeyQJOATJHFEHQMQA-UHFFFAOYSA-N
XLogP1.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-O-(2-bicyclo[2.2.1]heptanyl) 1-O-propyl butanedioate
CID 91702543
4-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobutanoate
CID 11859572
4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobutanoate
CID 18389358
2-bicyclo[2.2.1]heptanyl 2-amino-2-methylpropanoate
CID 58139000
2-bicyclo[2.2.1]heptanyl 2-(4-hydroxyphenyl)propanoate
CID 150736064
[1-(2-bicyclo[2.2.1]heptanyloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium
CID 158304431
1-(2-bicyclo[2.2.1]heptanyloxy)propan-2-ol
CID 73302120
[(2S)-2-bicyclo[2.2.1]heptanyl] N-butylcarbamate
CID 46700884
3-(2-bicyclo[2.2.1]heptanyloxy)-2-(diaminomethylideneamino)-3-oxopropanoic acid
CID 174902539
2-bicyclo[2.2.1]heptanyl 2-benzamidopropanoate
CID 134050748
(2-methoxy-2-oxoethyl) 2-methylpropanoate
CID 18740014
2-bicyclo[2.2.1]heptanyl 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)prop-2-enoate
CID 58823666

Frequently Asked Questions

What is the IUPAC name of [2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl] 2-methylpropanoate?
The IUPAC name of [2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl] 2-methylpropanoate (CID 118910595) is [2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl] 2-methylpropanoate.
What is the SMILES notation for [2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl] 2-methylpropanoate?
The canonical SMILES for [2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl] 2-methylpropanoate is CC(C)C(=O)OCC(=O)OC1CC2CCC1C2.
What is the InChIKey of [2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl] 2-methylpropanoate?
The InChIKey is QJOATJHFEHQMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-8(2)13(15)16-7-12(14)17-11-6-9-3-4-10(11)5-9/h8-11H,3-7H2,1-2H3.
What are the key properties of [2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl] 2-methylpropanoate?
[2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl] 2-methylpropanoate has a molecular weight of 240.30 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl] 2-methylpropanoate is sourced from PubChem (CID 118910595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).