2-chloro-3-(2,2-dimethylpropyl)-5-ethyloxane

C12H23ClO — CID 23124427

IUPAC2-chloro-3-(2,2-dimethylpropyl)-5-ethyloxane
SMILESCCC1COC(Cl)C(CC(C)(C)C)C1
InChIInChI=1S/C12H23ClO/c1-5-9-6-10(7-12(2,3)4)11(13)14-8-9/h9-11H,5-8H2,1-4H3
InChIKeyVJOIIKQPNMMBOC-UHFFFAOYSA-N
MW218.77 g/mol
LogP4.05
Rot. Bonds2

About 2-chloro-3-(2,2-dimethylpropyl)-5-ethyloxane

2-chloro-3-(2,2-dimethylpropyl)-5-ethyloxane (PubChem CID 23124427) has the molecular formula C12H23ClO and a molecular weight of 218.77 g/mol. Its IUPAC name is 2-chloro-3-(2,2-dimethylpropyl)-5-ethyloxane.

Molecular Properties

Compound Name2-chloro-3-(2,2-dimethylpropyl)-5-ethyloxane
PubChem CID23124427
Molecular FormulaC12H23ClO
Molecular Weight218.77 g/mol
Exact Mass218.14
IUPAC Name2-chloro-3-(2,2-dimethylpropyl)-5-ethyloxane
SMILESCCC1COC(Cl)C(CC(C)(C)C)C1
InChIInChI=1S/C12H23ClO/c1-5-9-6-10(7-12(2,3)4)11(13)14-8-9/h9-11H,5-8H2,1-4H3
InChIKeyVJOIIKQPNMMBOC-UHFFFAOYSA-N
XLogP4.05
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 ≤ 54.05
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

Pyran, 4-chloro-3-propyltetrahydro-
CID 141642
(2S,4R,6S)-4-chloro-2-cyclohexyl-6-(2-methylpropyl)oxane
CID 15605027
(2S,4S)-4-chloro-2-(2-methylpropyl)oxane
CID 44411545
(2R,4S,6S)-4-chloro-2-methyl-6-(2-methylpropyl)oxane
CID 44411648
(2R,6S)-4-chloro-2,6-bis(2-methylpropyl)oxane
CID 44411649
Pyran, 4-chloro-3-heptyltetrahydro-
CID 141641
4-Chloro-3-cyclohexyltetrahydropyran
CID 543344
2-Chloro-4-(3,3-dimethylbutyl)-6-fluorooxane
CID 146324171
4-Chloro-3-n-hexyltetrahydropyran
CID 534582
4-Butyl-1-(chloromethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane
CID 66033288
13-Oxabicyclo[9.3.1]pentadecane, 15-chloro-
CID 534616
4-Chloro-3-n-butyltetrahydropyran
CID 543450

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(2,2-dimethylpropyl)-5-ethyloxane?
The IUPAC name of 2-chloro-3-(2,2-dimethylpropyl)-5-ethyloxane (CID 23124427) is 2-chloro-3-(2,2-dimethylpropyl)-5-ethyloxane.
What is the SMILES notation for 2-chloro-3-(2,2-dimethylpropyl)-5-ethyloxane?
The canonical SMILES for 2-chloro-3-(2,2-dimethylpropyl)-5-ethyloxane is CCC1COC(Cl)C(CC(C)(C)C)C1.
What is the InChIKey of 2-chloro-3-(2,2-dimethylpropyl)-5-ethyloxane?
The InChIKey is VJOIIKQPNMMBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23ClO/c1-5-9-6-10(7-12(2,3)4)11(13)14-8-9/h9-11H,5-8H2,1-4H3.
What are the key properties of 2-chloro-3-(2,2-dimethylpropyl)-5-ethyloxane?
2-chloro-3-(2,2-dimethylpropyl)-5-ethyloxane has a molecular weight of 218.77 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(2,2-dimethylpropyl)-5-ethyloxane is sourced from PubChem (CID 23124427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).