(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylprop-2-enoate

C12H14O4 — CID 23530364

IUPAC(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(C(=O)O1)C2C3
InChIInChI=1S/C12H14O4/c1-6(2)10(13)15-12-5-7-3-8(9(12)4-7)11(14)16-12/h7-9H,1,3-5H2,2H3
InChIKeyPRJXDKJNOUBISG-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.40
Rot. Bonds2

About (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylprop-2-enoate

(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylprop-2-enoate (PubChem CID 23530364) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylprop-2-enoate
PubChem CID23530364
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(C(=O)O1)C2C3
InChIInChI=1S/C12H14O4/c1-6(2)10(13)15-12-5-7-3-8(9(12)4-7)11(14)16-12/h7-9H,1,3-5H2,2H3
InChIKeyPRJXDKJNOUBISG-UHFFFAOYSA-N
XLogP1.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.40
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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Related Compounds

(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate
CID 159949419
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylbutanoate
CID 157355190
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylpentanoate
CID 163690395
(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
CID 58734533
1-O-tert-butyl 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 4-ethyl-2,2-dimethylpentanedioate
CID 58817079
1-tricyclo[3.2.1.02,7]octanyl 2-methylprop-2-enoate
CID 155725185
(3-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate
CID 20731211
(2-oxo-1,3-benzoxathiol-6-yl) 3-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.3.0.03,8]nonane-7-carboxylate
CID 129070822
(2,2-dihydroxy-1-adamantyl) 2-methylprop-2-enoate
CID 66666665
(1-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate
CID 20731195
(1-hydroxy-2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate
CID 66766626
[(3S,4S)-3,4-dimethyl-5-oxooxolan-3-yl] 2-methylprop-2-enoate
CID 118501645

Frequently Asked Questions

What is the IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylprop-2-enoate?
The IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylprop-2-enoate (CID 23530364) is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylprop-2-enoate?
The canonical SMILES for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC12CC3CC(C(=O)O1)C2C3.
What is the InChIKey of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylprop-2-enoate?
The InChIKey is PRJXDKJNOUBISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-6(2)10(13)15-12-5-7-3-8(9(12)4-7)11(14)16-12/h7-9H,1,3-5H2,2H3.
What are the key properties of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylprop-2-enoate?
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylprop-2-enoate has a molecular weight of 222.24 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 23530364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).