(8-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) prop-2-enoate

C13H16O4 — CID 22168877

IUPAC(8-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) prop-2-enoate
SMILESC=CC(=O)OC1(C)CC2CC1C1COC(=O)C21
InChIInChI=1S/C13H16O4/c1-3-10(14)17-13(2)5-7-4-9(13)8-6-16-12(15)11(7)8/h3,7-9,11H,1,4-6H2,2H3
InChIKeyYUDJTSGOJVSSHW-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.30
Rot. Bonds2

About (8-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) prop-2-enoate

(8-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) prop-2-enoate (PubChem CID 22168877) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (8-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) prop-2-enoate.

Molecular Properties

Compound Name(8-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) prop-2-enoate
PubChem CID22168877
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(8-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) prop-2-enoate
SMILESC=CC(=O)OC1(C)CC2CC1C1COC(=O)C21
InChIInChI=1S/C13H16O4/c1-3-10(14)17-13(2)5-7-4-9(13)8-6-16-12(15)11(7)8/h3,7-9,11H,1,4-6H2,2H3
InChIKeyYUDJTSGOJVSSHW-UHFFFAOYSA-N
XLogP1.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) prop-2-enoate?
The IUPAC name of (8-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) prop-2-enoate (CID 22168877) is (8-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) prop-2-enoate.
What is the SMILES notation for (8-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) prop-2-enoate?
The canonical SMILES for (8-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) prop-2-enoate is C=CC(=O)OC1(C)CC2CC1C1COC(=O)C21.
What is the InChIKey of (8-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) prop-2-enoate?
The InChIKey is YUDJTSGOJVSSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-3-10(14)17-13(2)5-7-4-9(13)8-6-16-12(15)11(7)8/h3,7-9,11H,1,4-6H2,2H3.
What are the key properties of (8-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) prop-2-enoate?
(8-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) prop-2-enoate has a molecular weight of 236.27 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) prop-2-enoate is sourced from PubChem (CID 22168877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).