prop-2-enyl (2R)-3,3-dimethyl-4-oxooxetane-2-carboxylate

C9H12O4 — CID 102356998

IUPACprop-2-enyl (2R)-3,3-dimethyl-4-oxooxetane-2-carboxylate
SMILESC=CCOC(=O)[C@@H]1OC(=O)C1(C)C
InChIInChI=1S/C9H12O4/c1-4-5-12-7(10)6-9(2,3)8(11)13-6/h4,6H,1,5H2,2-3H3/t6-/m0/s1
InChIKeyRFKINEIMZHWWPZ-LURJTMIESA-N
MW184.19 g/mol
LogP0.67
Rot. Bonds3

About prop-2-enyl (2R)-3,3-dimethyl-4-oxooxetane-2-carboxylate

prop-2-enyl (2R)-3,3-dimethyl-4-oxooxetane-2-carboxylate (PubChem CID 102356998) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is prop-2-enyl (2R)-3,3-dimethyl-4-oxooxetane-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2R)-3,3-dimethyl-4-oxooxetane-2-carboxylate
PubChem CID102356998
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Nameprop-2-enyl (2R)-3,3-dimethyl-4-oxooxetane-2-carboxylate
SMILESC=CCOC(=O)[C@@H]1OC(=O)C1(C)C
InChIInChI=1S/C9H12O4/c1-4-5-12-7(10)6-9(2,3)8(11)13-6/h4,6H,1,5H2,2-3H3/t6-/m0/s1
InChIKeyRFKINEIMZHWWPZ-LURJTMIESA-N
XLogP0.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexyl (2R)-3,3-dimethyl-4-oxooxetane-2-carboxylate
CID 102357004
(2S)-3,3-dimethyl-4-oxooxetane-2-carboxylic acid
CID 95003089
prop-2-enyl 3-oxooxetane-2-carboxylate
CID 175402540
1-O-methyl 2-O-prop-2-enyl 3,6-dioxocyclohexane-1,2-dicarboxylate
CID 67700062
prop-2-enyl 2-methyl-4-oxothiane-3-carboxylate
CID 131850473
prop-2-enyl oxetane-2-carboxylate
CID 174618210
cis-(1S,2R)-3-oxo-2-prop-2-enoxycarbonylcyclopentane-1-carboxylic acid
CID 139699207
2,5-dioxo-4-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid
CID 70508828
bis(prop-2-enyl) 1,4-dimethyl-2,5-dioxocyclohexane-1,4-dicarboxylate
CID 24894479
bis(prop-2-enyl) 4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 3481681
bis(prop-2-enyl) (1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate
CID 98273062
bis(prop-2-enyl) (1S,2S,3R,4S)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 98273048

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2R)-3,3-dimethyl-4-oxooxetane-2-carboxylate?
The IUPAC name of prop-2-enyl (2R)-3,3-dimethyl-4-oxooxetane-2-carboxylate (CID 102356998) is prop-2-enyl (2R)-3,3-dimethyl-4-oxooxetane-2-carboxylate.
What is the SMILES notation for prop-2-enyl (2R)-3,3-dimethyl-4-oxooxetane-2-carboxylate?
The canonical SMILES for prop-2-enyl (2R)-3,3-dimethyl-4-oxooxetane-2-carboxylate is C=CCOC(=O)[C@@H]1OC(=O)C1(C)C.
What is the InChIKey of prop-2-enyl (2R)-3,3-dimethyl-4-oxooxetane-2-carboxylate?
The InChIKey is RFKINEIMZHWWPZ-LURJTMIESA-N. The full InChI is InChI=1S/C9H12O4/c1-4-5-12-7(10)6-9(2,3)8(11)13-6/h4,6H,1,5H2,2-3H3/t6-/m0/s1.
What are the key properties of prop-2-enyl (2R)-3,3-dimethyl-4-oxooxetane-2-carboxylate?
prop-2-enyl (2R)-3,3-dimethyl-4-oxooxetane-2-carboxylate has a molecular weight of 184.19 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R)-3,3-dimethyl-4-oxooxetane-2-carboxylate is sourced from PubChem (CID 102356998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).