2-(2-methylprop-2-enoyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one

C12H14O3 — CID 101452414

IUPAC2-(2-methylprop-2-enoyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESC=C(C)C(=O)C1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C12H14O3/c1-5(2)10(13)9-6-3-7-8(4-6)12(14)15-11(7)9/h6-9,11H,1,3-4H2,2H3
InChIKeyVDWQALUYDDISGB-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.33
Rot. Bonds2

About 2-(2-methylprop-2-enoyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one

2-(2-methylprop-2-enoyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one (PubChem CID 101452414) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
PubChem CID101452414
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name2-(2-methylprop-2-enoyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESC=C(C)C(=O)C1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C12H14O3/c1-5(2)10(13)9-6-3-7-8(4-6)12(14)15-11(7)9/h6-9,11H,1,3-4H2,2H3
InChIKeyVDWQALUYDDISGB-UHFFFAOYSA-N
XLogP1.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S,6R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
CID 67990971
[(1S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylidenebutanoate
CID 122605939
2-(2-oxopropoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 167571291
2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl]prop-2-enoic acid
CID 23116600
(1-tert-butylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
CID 170853355
2-(2-chloroethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one;2-(4-methylpent-4-enyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one;2-methylprop-2-enoic acid
CID 161033419
(2-methyl-6-oxo-2-adamantyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
CID 160553132
1-O-[1-(2-methylprop-2-enoyloxy)ethyl] 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanedioate
CID 89206017
2,2-dimethyl-N-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbothioyl)butanamide
CID 122413678
(1S,2S,3S,6R,7S)-2-fluoro-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 98093547
2-propan-2-yl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 59623064
2-(silylmethoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 123804126

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The IUPAC name of 2-(2-methylprop-2-enoyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one (CID 101452414) is 2-(2-methylprop-2-enoyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one.
What is the SMILES notation for 2-(2-methylprop-2-enoyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The canonical SMILES for 2-(2-methylprop-2-enoyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one is C=C(C)C(=O)C1C2CC3C(=O)OC1C3C2.
What is the InChIKey of 2-(2-methylprop-2-enoyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The InChIKey is VDWQALUYDDISGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-5(2)10(13)9-6-3-7-8(4-6)12(14)15-11(7)9/h6-9,11H,1,3-4H2,2H3.
What are the key properties of 2-(2-methylprop-2-enoyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
2-(2-methylprop-2-enoyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one has a molecular weight of 206.24 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one is sourced from PubChem (CID 101452414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).