(6,9-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) prop-2-enoate

C13H16O4 — CID 151764995

IUPAC(6,9-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) prop-2-enoate
SMILESC=CC(=O)OC12CC3CC1C(C)(C(=O)O2)C3C
InChIInChI=1S/C13H16O4/c1-4-10(14)16-13-6-8-5-9(13)12(3,7(8)2)11(15)17-13/h4,7-9H,1,5-6H2,2-3H3
InChIKeyRRJNXKPWXDLLQE-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.65
Rot. Bonds2

About (6,9-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) prop-2-enoate

(6,9-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) prop-2-enoate (PubChem CID 151764995) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (6,9-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) prop-2-enoate.

Molecular Properties

Compound Name(6,9-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) prop-2-enoate
PubChem CID151764995
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(6,9-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) prop-2-enoate
SMILESC=CC(=O)OC12CC3CC1C(C)(C(=O)O2)C3C
InChIInChI=1S/C13H16O4/c1-4-10(14)16-13-6-8-5-9(13)12(3,7(8)2)11(15)17-13/h4,7-9H,1,5-6H2,2-3H3
InChIKeyRRJNXKPWXDLLQE-UHFFFAOYSA-N
XLogP1.65
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 ≤ 51.65
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 (6,9-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) prop-2-enoate?
The IUPAC name of (6,9-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) prop-2-enoate (CID 151764995) is (6,9-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) prop-2-enoate.
What is the SMILES notation for (6,9-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) prop-2-enoate?
The canonical SMILES for (6,9-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) prop-2-enoate is C=CC(=O)OC12CC3CC1C(C)(C(=O)O2)C3C.
What is the InChIKey of (6,9-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) prop-2-enoate?
The InChIKey is RRJNXKPWXDLLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-4-10(14)16-13-6-8-5-9(13)12(3,7(8)2)11(15)17-13/h4,7-9H,1,5-6H2,2-3H3.
What are the key properties of (6,9-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) prop-2-enoate?
(6,9-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) prop-2-enoate has a molecular weight of 236.27 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,9-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) prop-2-enoate is sourced from PubChem (CID 151764995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).