3-(3-chlorobutan-2-yl)-2,2,5,5-tetramethyloxolane

C12H23ClO — CID 114623946

IUPAC3-(3-chlorobutan-2-yl)-2,2,5,5-tetramethyloxolane
SMILESCC(Cl)C(C)C1CC(C)(C)OC1(C)C
InChIInChI=1S/C12H23ClO/c1-8(9(2)13)10-7-11(3,4)14-12(10,5)6/h8-10H,7H2,1-6H3
InChIKeyALAIKTFCDPKDTL-UHFFFAOYSA-N
MW218.77 g/mol
LogP3.84
Rot. Bonds2

About 3-(3-chlorobutan-2-yl)-2,2,5,5-tetramethyloxolane

3-(3-chlorobutan-2-yl)-2,2,5,5-tetramethyloxolane (PubChem CID 114623946) has the molecular formula C12H23ClO and a molecular weight of 218.77 g/mol. Its IUPAC name is 3-(3-chlorobutan-2-yl)-2,2,5,5-tetramethyloxolane.

Molecular Properties

Compound Name3-(3-chlorobutan-2-yl)-2,2,5,5-tetramethyloxolane
PubChem CID114623946
Molecular FormulaC12H23ClO
Molecular Weight218.77 g/mol
Exact Mass218.14
IUPAC Name3-(3-chlorobutan-2-yl)-2,2,5,5-tetramethyloxolane
SMILESCC(Cl)C(C)C1CC(C)(C)OC1(C)C
InChIInChI=1S/C12H23ClO/c1-8(9(2)13)10-7-11(3,4)14-12(10,5)6/h8-10H,7H2,1-6H3
InChIKeyALAIKTFCDPKDTL-UHFFFAOYSA-N
XLogP3.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.77
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2,5,5-tetramethyloxolan-3-yl)propanoic acid
CID 79926968
2-methyl-1-(2,2,5,5-tetramethyloxolan-3-yl)propan-1-amine
CID 79933888
3-(4-bromopentan-2-yl)-2,2,5,5-tetramethyloxolane
CID 114624288
3-(2,2,5,5-tetramethyloxolan-3-yl)pentan-2-one
CID 114621793
[2-methoxy-1-(2,2,5,5-tetramethyloxolan-3-yl)propyl]hydrazine
CID 105247064
2-ethyl-1-(2,2,5,5-tetramethyloxolan-3-yl)butan-1-amine
CID 105053043
cyclopentyl-(2,2,5,5-tetramethyloxolan-3-yl)methanamine
CID 114622899
1-adamantyl-(2,2,5,5-tetramethyloxolan-3-yl)methanol
CID 114622611
cycloheptyl-(2,2,5,5-tetramethyloxolan-3-yl)methanamine
CID 114623154
3,3-dimethyl-1-(2,2,5,5-tetramethyloxolan-3-yl)butan-1-ol
CID 114622056
3-bicyclo[3.1.0]hexanyl-(2,2,5,5-tetramethyloxolan-3-yl)methanamine
CID 105052985
[2,2-difluoro-1-(2,2,5,5-tetramethyloxolan-3-yl)ethyl]hydrazine
CID 105265218

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorobutan-2-yl)-2,2,5,5-tetramethyloxolane?
The IUPAC name of 3-(3-chlorobutan-2-yl)-2,2,5,5-tetramethyloxolane (CID 114623946) is 3-(3-chlorobutan-2-yl)-2,2,5,5-tetramethyloxolane.
What is the SMILES notation for 3-(3-chlorobutan-2-yl)-2,2,5,5-tetramethyloxolane?
The canonical SMILES for 3-(3-chlorobutan-2-yl)-2,2,5,5-tetramethyloxolane is CC(Cl)C(C)C1CC(C)(C)OC1(C)C.
What is the InChIKey of 3-(3-chlorobutan-2-yl)-2,2,5,5-tetramethyloxolane?
The InChIKey is ALAIKTFCDPKDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23ClO/c1-8(9(2)13)10-7-11(3,4)14-12(10,5)6/h8-10H,7H2,1-6H3.
What are the key properties of 3-(3-chlorobutan-2-yl)-2,2,5,5-tetramethyloxolane?
3-(3-chlorobutan-2-yl)-2,2,5,5-tetramethyloxolane has a molecular weight of 218.77 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorobutan-2-yl)-2,2,5,5-tetramethyloxolane is sourced from PubChem (CID 114623946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).