4-(chloromethyl)-4-(2-methylpropyl)oxane

C10H19ClO — CID 66034418

IUPAC4-(chloromethyl)-4-(2-methylpropyl)oxane
SMILESCC(C)CC1(CCl)CCOCC1
InChIInChI=1S/C10H19ClO/c1-9(2)7-10(8-11)3-5-12-6-4-10/h9H,3-8H2,1-2H3
InChIKeyBXGOWWYDDXGRKN-UHFFFAOYSA-N
MW190.71 g/mol
LogP3.07
Rot. Bonds3

About 4-(chloromethyl)-4-(2-methylpropyl)oxane

4-(chloromethyl)-4-(2-methylpropyl)oxane (PubChem CID 66034418) has the molecular formula C10H19ClO and a molecular weight of 190.71 g/mol. Its IUPAC name is 4-(chloromethyl)-4-(2-methylpropyl)oxane.

Molecular Properties

Compound Name4-(chloromethyl)-4-(2-methylpropyl)oxane
PubChem CID66034418
Molecular FormulaC10H19ClO
Molecular Weight190.71 g/mol
Exact Mass190.11
IUPAC Name4-(chloromethyl)-4-(2-methylpropyl)oxane
SMILESCC(C)CC1(CCl)CCOCC1
InChIInChI=1S/C10H19ClO/c1-9(2)7-10(8-11)3-5-12-6-4-10/h9H,3-8H2,1-2H3
InChIKeyBXGOWWYDDXGRKN-UHFFFAOYSA-N
XLogP3.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.71
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-4-(2-methylpropyl)oxane?
The IUPAC name of 4-(chloromethyl)-4-(2-methylpropyl)oxane (CID 66034418) is 4-(chloromethyl)-4-(2-methylpropyl)oxane.
What is the SMILES notation for 4-(chloromethyl)-4-(2-methylpropyl)oxane?
The canonical SMILES for 4-(chloromethyl)-4-(2-methylpropyl)oxane is CC(C)CC1(CCl)CCOCC1.
What is the InChIKey of 4-(chloromethyl)-4-(2-methylpropyl)oxane?
The InChIKey is BXGOWWYDDXGRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClO/c1-9(2)7-10(8-11)3-5-12-6-4-10/h9H,3-8H2,1-2H3.
What are the key properties of 4-(chloromethyl)-4-(2-methylpropyl)oxane?
4-(chloromethyl)-4-(2-methylpropyl)oxane has a molecular weight of 190.71 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-4-(2-methylpropyl)oxane is sourced from PubChem (CID 66034418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).