3-tert-butyl-2-chloro-5-methyloxane

C10H19ClO — CID 23124324

IUPAC3-tert-butyl-2-chloro-5-methyloxane
SMILESCC1COC(Cl)C(C(C)(C)C)C1
InChIInChI=1S/C10H19ClO/c1-7-5-8(10(2,3)4)9(11)12-6-7/h7-9H,5-6H2,1-4H3
InChIKeyKXDJXSCXZKGVIC-UHFFFAOYSA-N
MW190.71 g/mol
LogP3.27
Rot. Bonds

About 3-tert-butyl-2-chloro-5-methyloxane

3-tert-butyl-2-chloro-5-methyloxane (PubChem CID 23124324) has the molecular formula C10H19ClO and a molecular weight of 190.71 g/mol. Its IUPAC name is 3-tert-butyl-2-chloro-5-methyloxane.

Molecular Properties

Compound Name3-tert-butyl-2-chloro-5-methyloxane
PubChem CID23124324
Molecular FormulaC10H19ClO
Molecular Weight190.71 g/mol
Exact Mass190.11
IUPAC Name3-tert-butyl-2-chloro-5-methyloxane
SMILESCC1COC(Cl)C(C(C)(C)C)C1
InChIInChI=1S/C10H19ClO/c1-7-5-8(10(2,3)4)9(11)12-6-7/h7-9H,5-6H2,1-4H3
InChIKeyKXDJXSCXZKGVIC-UHFFFAOYSA-N
XLogP3.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.71
LogP ≤ 53.27
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

4-(Chloromethyl)-5,5-dimethyl-1-(2,2,2-trifluoroethoxy)hexane
CID 83142039
4-(Chloromethyl)-4,5-dimethyl-1-(2,2,2-trifluoroethoxy)hexane
CID 83152220
(3S,4R)-4-chloro-3-ethyltetrahydro-2H-pyran
CID 643019
2H-pyran, 4-chloro-3-ethyltetrahydro-, (3S,4S)-
CID 643020
4-Chloro-3-ethyloxane
CID 13087289
2-Chloro-3,4,5,6-tetramethyloxane
CID 20707641
2-Chloro-4-ethyl-3-(2-methylbutan-2-yl)oxolane
CID 23124322
2-Chloro-5-methyl-3-propan-2-yloxane
CID 23124326
2-Chloro-3-(2-methylbutan-2-yl)oxolane
CID 23124327
2-Chloro-5-methyl-3-(2-methylbutan-2-yl)oxane
CID 23124334
3-Tert-butyl-2-chloro-4-ethyloxolane
CID 23124340
2-Chloro-5-ethyl-3-methyloxane
CID 23124351

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-chloro-5-methyloxane?
The IUPAC name of 3-tert-butyl-2-chloro-5-methyloxane (CID 23124324) is 3-tert-butyl-2-chloro-5-methyloxane.
What is the SMILES notation for 3-tert-butyl-2-chloro-5-methyloxane?
The canonical SMILES for 3-tert-butyl-2-chloro-5-methyloxane is CC1COC(Cl)C(C(C)(C)C)C1.
What is the InChIKey of 3-tert-butyl-2-chloro-5-methyloxane?
The InChIKey is KXDJXSCXZKGVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClO/c1-7-5-8(10(2,3)4)9(11)12-6-7/h7-9H,5-6H2,1-4H3.
What are the key properties of 3-tert-butyl-2-chloro-5-methyloxane?
3-tert-butyl-2-chloro-5-methyloxane has a molecular weight of 190.71 g/mol, XLogP of 3.27, 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-5-methyloxane is sourced from PubChem (CID 23124324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).