3-oxatricyclo[3.2.1.02,4]octan-6-yl but-3-enoate

C11H14O3 — CID 126683046

IUPAC3-oxatricyclo[3.2.1.02,4]octan-6-yl but-3-enoate
SMILESC=CCC(=O)OC1CC2CC1C1OC21
InChIInChI=1S/C11H14O3/c1-2-3-9(12)13-8-5-6-4-7(8)11-10(6)14-11/h2,6-8,10-11H,1,3-5H2
InChIKeyZWJGBKABLKQNPQ-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.28
Rot. Bonds3

About 3-oxatricyclo[3.2.1.02,4]octan-6-yl but-3-enoate

3-oxatricyclo[3.2.1.02,4]octan-6-yl but-3-enoate (PubChem CID 126683046) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 3-oxatricyclo[3.2.1.02,4]octan-6-yl but-3-enoate.

Molecular Properties

Compound Name3-oxatricyclo[3.2.1.02,4]octan-6-yl but-3-enoate
PubChem CID126683046
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name3-oxatricyclo[3.2.1.02,4]octan-6-yl but-3-enoate
SMILESC=CCC(=O)OC1CC2CC1C1OC21
InChIInChI=1S/C11H14O3/c1-2-3-9(12)13-8-5-6-4-7(8)11-10(6)14-11/h2,6-8,10-11H,1,3-5H2
InChIKeyZWJGBKABLKQNPQ-UHFFFAOYSA-N
XLogP1.28
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S,4S,5R,6R)-3-oxatricyclo[3.2.1.02,4]octan-6-yl] acetate
CID 124920048
3-oxatricyclo[3.2.1.02,4]octan-6-yl 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 21305622
6-ethoxy-3-oxatricyclo[3.2.1.02,4]octane
CID 45098405
6-(prop-2-enoxymethyl)-3-oxatricyclo[3.2.1.02,4]octane
CID 12574062
4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl propanoate
CID 152960697
(2S)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylic acid
CID 163984291
9-oxatetracyclo[5.3.1.02,6.08,10]undecan-3-yl prop-2-enoate
CID 59642033
3-oxatricyclo[3.2.1.02,4]octan-6-ylmethanol
CID 23382653
[(4R)-10-buta-1,3-dien-2-yloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate
CID 148821501
4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-hydroxyacetate
CID 67964667
butyl (1R,2R,4R,5S,6R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 98156367
[(1R,3S,4R,6R,7R,8S,10R,11R)-6-acetyloxy-9-oxatetracyclo[5.3.1.04,11.08,10]undecan-3-yl] acetate
CID 10491968

Frequently Asked Questions

What is the IUPAC name of 3-oxatricyclo[3.2.1.02,4]octan-6-yl but-3-enoate?
The IUPAC name of 3-oxatricyclo[3.2.1.02,4]octan-6-yl but-3-enoate (CID 126683046) is 3-oxatricyclo[3.2.1.02,4]octan-6-yl but-3-enoate.
What is the SMILES notation for 3-oxatricyclo[3.2.1.02,4]octan-6-yl but-3-enoate?
The canonical SMILES for 3-oxatricyclo[3.2.1.02,4]octan-6-yl but-3-enoate is C=CCC(=O)OC1CC2CC1C1OC21.
What is the InChIKey of 3-oxatricyclo[3.2.1.02,4]octan-6-yl but-3-enoate?
The InChIKey is ZWJGBKABLKQNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-2-3-9(12)13-8-5-6-4-7(8)11-10(6)14-11/h2,6-8,10-11H,1,3-5H2.
What are the key properties of 3-oxatricyclo[3.2.1.02,4]octan-6-yl but-3-enoate?
3-oxatricyclo[3.2.1.02,4]octan-6-yl but-3-enoate has a molecular weight of 194.23 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxatricyclo[3.2.1.02,4]octan-6-yl but-3-enoate is sourced from PubChem (CID 126683046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).