3-(1-chloro-2-methylpropan-2-yl)oxane

C9H17ClO — CID 165474775

IUPAC3-(1-chloro-2-methylpropan-2-yl)oxane
SMILESCC(C)(CCl)C1CCCOC1
InChIInChI=1S/C9H17ClO/c1-9(2,7-10)8-4-3-5-11-6-8/h8H,3-7H2,1-2H3
InChIKeyIZEUROMEPVCPSN-UHFFFAOYSA-N
MW176.69 g/mol
LogP2.68
Rot. Bonds2

About 3-(1-chloro-2-methylpropan-2-yl)oxane

3-(1-chloro-2-methylpropan-2-yl)oxane (PubChem CID 165474775) has the molecular formula C9H17ClO and a molecular weight of 176.69 g/mol. Its IUPAC name is 3-(1-chloro-2-methylpropan-2-yl)oxane.

Molecular Properties

Compound Name3-(1-chloro-2-methylpropan-2-yl)oxane
PubChem CID165474775
Molecular FormulaC9H17ClO
Molecular Weight176.69 g/mol
Exact Mass176.10
IUPAC Name3-(1-chloro-2-methylpropan-2-yl)oxane
SMILESCC(C)(CCl)C1CCCOC1
InChIInChI=1S/C9H17ClO/c1-9(2,7-10)8-4-3-5-11-6-8/h8H,3-7H2,1-2H3
InChIKeyIZEUROMEPVCPSN-UHFFFAOYSA-N
XLogP2.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.69
LogP ≤ 52.68
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-(oxan-3-yl)propan-2-amine
CID 82417868
N-[3-methyl-3-(oxan-3-yl)butyl]cyclopropanamine
CID 107138108
1-amino-3,3-dimethyl-2-(oxan-3-yl)butan-2-ol
CID 107135690
N-(2,2-dimethylpropyl)oxan-3-amine
CID 63360307
2-methoxy-2-(oxan-3-yl)propanoic acid
CID 105443022
tert-butylcyclohexane;2-tert-butyloxane;3-tert-butyloxane
CID 157181947
1,1-difluoro-1-(oxan-3-yl)propan-2-amine
CID 105437927
2-methoxy-2-(oxan-3-yl)propanamide
CID 177167479
N,2-dimethyl-2-(oxolan-3-yl)propan-1-amine;hydrochloride
CID 122240134
3-(2-chloroethyl)oxane
CID 64867917
2-(oxepan-4-yl)propan-2-amine
CID 84650641
(3R)-N-methyloxan-3-amine
CID 58327948

Frequently Asked Questions

What is the IUPAC name of 3-(1-chloro-2-methylpropan-2-yl)oxane?
The IUPAC name of 3-(1-chloro-2-methylpropan-2-yl)oxane (CID 165474775) is 3-(1-chloro-2-methylpropan-2-yl)oxane.
What is the SMILES notation for 3-(1-chloro-2-methylpropan-2-yl)oxane?
The canonical SMILES for 3-(1-chloro-2-methylpropan-2-yl)oxane is CC(C)(CCl)C1CCCOC1.
What is the InChIKey of 3-(1-chloro-2-methylpropan-2-yl)oxane?
The InChIKey is IZEUROMEPVCPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClO/c1-9(2,7-10)8-4-3-5-11-6-8/h8H,3-7H2,1-2H3.
What are the key properties of 3-(1-chloro-2-methylpropan-2-yl)oxane?
3-(1-chloro-2-methylpropan-2-yl)oxane has a molecular weight of 176.69 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloro-2-methylpropan-2-yl)oxane is sourced from PubChem (CID 165474775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).