3-tert-butyl-2-chloro-4-methyloxolane

C9H17ClO — CID 23124352

IUPAC3-tert-butyl-2-chloro-4-methyloxolane
SMILESCC1COC(Cl)C1C(C)(C)C
InChIInChI=1S/C9H17ClO/c1-6-5-11-8(10)7(6)9(2,3)4/h6-8H,5H2,1-4H3
InChIKeyZCYCZAOSACZXPO-UHFFFAOYSA-N
MW176.69 g/mol
LogP2.88
Rot. Bonds

About 3-tert-butyl-2-chloro-4-methyloxolane

3-tert-butyl-2-chloro-4-methyloxolane (PubChem CID 23124352) has the molecular formula C9H17ClO and a molecular weight of 176.69 g/mol. Its IUPAC name is 3-tert-butyl-2-chloro-4-methyloxolane.

Molecular Properties

Compound Name3-tert-butyl-2-chloro-4-methyloxolane
PubChem CID23124352
Molecular FormulaC9H17ClO
Molecular Weight176.69 g/mol
Exact Mass176.10
IUPAC Name3-tert-butyl-2-chloro-4-methyloxolane
SMILESCC1COC(Cl)C1C(C)(C)C
InChIInChI=1S/C9H17ClO/c1-6-5-11-8(10)7(6)9(2,3)4/h6-8H,5H2,1-4H3
InChIKeyZCYCZAOSACZXPO-UHFFFAOYSA-N
XLogP2.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.69
LogP ≤ 52.88
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-(Chloromethyl)-3-propan-2-yloxolane
CID 134934524
5-(Chloromethyl)-2,2,3,3-tetramethyloxolane
CID 162413818
3-(Chloromethyl)-4,4-dimethyl-1-(2,2,2-trifluoroethoxy)pentane
CID 83142661
3-(Chloromethyl)-3,4-dimethyl-1-(2,2,2-trifluoroethoxy)pentane
CID 83152692
3-(2,2-Dichloroethyl)-4-methyloxolane
CID 85279829
3-[Chloro(methoxy)methyl]-3-(methoxymethyl)-2,5-dimethylhexane
CID 19985310
3-[Chloro(ethoxy)methyl]-3-(ethoxymethyl)-2,4-dimethylpentane
CID 19985314
1-Chloro-2,2-bis(ethoxymethyl)-4-methylpentane
CID 19985360
3-[Chloro(methoxy)methyl]-3-(methoxymethyl)-2,4-dimethylpentane
CID 19985376
2-Chloro-4-ethyl-3-(2-methylbutan-2-yl)oxolane
CID 23124322
2-Chloro-3-(2-methylbutan-2-yl)oxolane
CID 23124327
2-Chloro-3-propan-2-yloxolane
CID 23124329

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-chloro-4-methyloxolane?
The IUPAC name of 3-tert-butyl-2-chloro-4-methyloxolane (CID 23124352) is 3-tert-butyl-2-chloro-4-methyloxolane.
What is the SMILES notation for 3-tert-butyl-2-chloro-4-methyloxolane?
The canonical SMILES for 3-tert-butyl-2-chloro-4-methyloxolane is CC1COC(Cl)C1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-2-chloro-4-methyloxolane?
The InChIKey is ZCYCZAOSACZXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClO/c1-6-5-11-8(10)7(6)9(2,3)4/h6-8H,5H2,1-4H3.
What are the key properties of 3-tert-butyl-2-chloro-4-methyloxolane?
3-tert-butyl-2-chloro-4-methyloxolane has a molecular weight of 176.69 g/mol, XLogP of 2.88, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-chloro-4-methyloxolane is sourced from PubChem (CID 23124352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).