(E)-2-methyl-3-(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)prop-2-enoic acid

C13H16O4 — CID 67120343

IUPAC(E)-2-methyl-3-(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)prop-2-enoic acid
SMILESC/C(=C\C1CC2CC1C1C(=O)OCC21)C(=O)O
InChIInChI=1S/C13H16O4/c1-6(12(14)15)2-7-3-8-4-9(7)11-10(8)5-17-13(11)16/h2,7-11H,3-5H2,1H3,(H,14,15)/b6-2+
InChIKeyYSBMQKQJOCVFQA-QHHAFSJGSA-N
MW236.27 g/mol
LogP1.46
Rot. Bonds2

About (E)-2-methyl-3-(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)prop-2-enoic acid

(E)-2-methyl-3-(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)prop-2-enoic acid (PubChem CID 67120343) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (E)-2-methyl-3-(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-3-(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)prop-2-enoic acid
PubChem CID67120343
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(E)-2-methyl-3-(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)prop-2-enoic acid
SMILESC/C(=C\C1CC2CC1C1C(=O)OCC21)C(=O)O
InChIInChI=1S/C13H16O4/c1-6(12(14)15)2-7-3-8-4-9(7)11-10(8)5-17-13(11)16/h2,7-11H,3-5H2,1H3,(H,14,15)/b6-2+
InChIKeyYSBMQKQJOCVFQA-QHHAFSJGSA-N
XLogP1.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (E)-2-methyl-3-(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)prop-2-enoic acid?
The IUPAC name of (E)-2-methyl-3-(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)prop-2-enoic acid (CID 67120343) is (E)-2-methyl-3-(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-3-(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)prop-2-enoic acid?
The canonical SMILES for (E)-2-methyl-3-(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)prop-2-enoic acid is C/C(=C\C1CC2CC1C1C(=O)OCC21)C(=O)O.
What is the InChIKey of (E)-2-methyl-3-(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)prop-2-enoic acid?
The InChIKey is YSBMQKQJOCVFQA-QHHAFSJGSA-N. The full InChI is InChI=1S/C13H16O4/c1-6(12(14)15)2-7-3-8-4-9(7)11-10(8)5-17-13(11)16/h2,7-11H,3-5H2,1H3,(H,14,15)/b6-2+.
What are the key properties of (E)-2-methyl-3-(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)prop-2-enoic acid?
(E)-2-methyl-3-(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)prop-2-enoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)prop-2-enoic acid is sourced from PubChem (CID 67120343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).