(4R)-4-(2,2-dimethylpropanoyl)-4-(3-methylbut-2-enyl)oxetan-2-one

C13H20O3 — CID 162697130

IUPAC(4R)-4-(2,2-dimethylpropanoyl)-4-(3-methylbut-2-enyl)oxetan-2-one
SMILESCC(C)=CC[C@]1(C(=O)C(C)(C)C)CC(=O)O1
InChIInChI=1S/C13H20O3/c1-9(2)6-7-13(8-10(14)16-13)11(15)12(3,4)5/h6H,7-8H2,1-5H3/t13-/m1/s1
InChIKeyRWVQJQUOLHGHEC-CYBMUJFWSA-N
MW224.30 g/mol
LogP2.64
Rot. Bonds3

About (4R)-4-(2,2-dimethylpropanoyl)-4-(3-methylbut-2-enyl)oxetan-2-one

(4R)-4-(2,2-dimethylpropanoyl)-4-(3-methylbut-2-enyl)oxetan-2-one (PubChem CID 162697130) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (4R)-4-(2,2-dimethylpropanoyl)-4-(3-methylbut-2-enyl)oxetan-2-one.

Molecular Properties

Compound Name(4R)-4-(2,2-dimethylpropanoyl)-4-(3-methylbut-2-enyl)oxetan-2-one
PubChem CID162697130
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(4R)-4-(2,2-dimethylpropanoyl)-4-(3-methylbut-2-enyl)oxetan-2-one
SMILESCC(C)=CC[C@]1(C(=O)C(C)(C)C)CC(=O)O1
InChIInChI=1S/C13H20O3/c1-9(2)6-7-13(8-10(14)16-13)11(15)12(3,4)5/h6H,7-8H2,1-5H3/t13-/m1/s1
InChIKeyRWVQJQUOLHGHEC-CYBMUJFWSA-N
XLogP2.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-(chloromethyl)-4-oxooxetane-2-carboxylic acid
CID 55298280
(1R)-1-(3-methylbut-2-enyl)-6-oxocyclohex-2-ene-1-carboxylic acid
CID 102597110
methyl 2-[(2S)-2-methyl-4-oxooxetan-2-yl]acetate
CID 11019132
(1R)-7-hydroxy-1-(3-methylbut-2-enyl)-3-oxabicyclo[3.2.1]octan-2-one
CID 154790726
(1R,3S,5R,7S)-4,4-dimethyl-1,3,7-tris(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione
CID 132965802
(3-ethyl-2-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 118546509
1-[4-(2,2-dimethylpropanoyl)-1-bicyclo[2.2.1]heptanyl]-2,2-dimethylpropan-1-one
CID 129041054
5-hydroxy-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carboxylic acid
CID 154396725
3-(2-methylbut-3-en-2-yl)-3-(3-methylbut-2-enyl)chromene-2,4-dione
CID 101243052
6-bromo-4,8b-bis(3-methylbut-2-enyl)-1,3a-dihydrofuro[2,3-b]indol-2-one
CID 85250985
4,7-dihydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one
CID 101458574
4-chloro-4-(trifluoromethyl)oxetan-2-one
CID 11052158

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2,2-dimethylpropanoyl)-4-(3-methylbut-2-enyl)oxetan-2-one?
The IUPAC name of (4R)-4-(2,2-dimethylpropanoyl)-4-(3-methylbut-2-enyl)oxetan-2-one (CID 162697130) is (4R)-4-(2,2-dimethylpropanoyl)-4-(3-methylbut-2-enyl)oxetan-2-one.
What is the SMILES notation for (4R)-4-(2,2-dimethylpropanoyl)-4-(3-methylbut-2-enyl)oxetan-2-one?
The canonical SMILES for (4R)-4-(2,2-dimethylpropanoyl)-4-(3-methylbut-2-enyl)oxetan-2-one is CC(C)=CC[C@]1(C(=O)C(C)(C)C)CC(=O)O1.
What is the InChIKey of (4R)-4-(2,2-dimethylpropanoyl)-4-(3-methylbut-2-enyl)oxetan-2-one?
The InChIKey is RWVQJQUOLHGHEC-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H20O3/c1-9(2)6-7-13(8-10(14)16-13)11(15)12(3,4)5/h6H,7-8H2,1-5H3/t13-/m1/s1.
What are the key properties of (4R)-4-(2,2-dimethylpropanoyl)-4-(3-methylbut-2-enyl)oxetan-2-one?
(4R)-4-(2,2-dimethylpropanoyl)-4-(3-methylbut-2-enyl)oxetan-2-one has a molecular weight of 224.30 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2,2-dimethylpropanoyl)-4-(3-methylbut-2-enyl)oxetan-2-one is sourced from PubChem (CID 162697130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).