2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl]prop-2-enoic acid

C12H14O4 — CID 23116600

IUPAC2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl]prop-2-enoic acid
SMILESC=C(CC1C2CC3C(=O)OC1C3C2)C(=O)O
InChIInChI=1S/C12H14O4/c1-5(11(13)14)2-7-6-3-8-9(4-6)12(15)16-10(7)8/h6-10H,1-4H2,(H,13,14)
InChIKeyDWJZXINOANJNDA-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.21
Rot. Bonds3

About 2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl]prop-2-enoic acid

2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl]prop-2-enoic acid (PubChem CID 23116600) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl]prop-2-enoic acid
PubChem CID23116600
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl]prop-2-enoic acid
SMILESC=C(CC1C2CC3C(=O)OC1C3C2)C(=O)O
InChIInChI=1S/C12H14O4/c1-5(11(13)14)2-7-6-3-8-9(4-6)12(15)16-10(7)8/h6-10H,1-4H2,(H,13,14)
InChIKeyDWJZXINOANJNDA-UHFFFAOYSA-N
XLogP1.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.21
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 2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl]prop-2-enoic acid (CID 23116600) is 2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl]prop-2-enoic acid is C=C(CC1C2CC3C(=O)OC1C3C2)C(=O)O.
What is the InChIKey of 2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl]prop-2-enoic acid?
The InChIKey is DWJZXINOANJNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-5(11(13)14)2-7-6-3-8-9(4-6)12(15)16-10(7)8/h6-10H,1-4H2,(H,13,14).
What are the key properties of 2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl]prop-2-enoic acid?
2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl]prop-2-enoic acid has a molecular weight of 222.24 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl]prop-2-enoic acid is sourced from PubChem (CID 23116600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).