1-chloro-2,2-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane

C10H21ClO — CID 88885874

IUPAC1-chloro-2,2-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane
SMILESCCC(C)(C)C(Cl)OC(C)(C)C
InChIInChI=1S/C10H21ClO/c1-7-10(5,6)8(11)12-9(2,3)4/h8H,7H2,1-6H3
InChIKeyAAVTVMQLRIIRMF-UHFFFAOYSA-N
MW192.73 g/mol
LogP3.80
Rot. Bonds3

About 1-chloro-2,2-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane

1-chloro-2,2-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane (PubChem CID 88885874) has the molecular formula C10H21ClO and a molecular weight of 192.73 g/mol. Its IUPAC name is 1-chloro-2,2-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane.

Molecular Properties

Compound Name1-chloro-2,2-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane
PubChem CID88885874
Molecular FormulaC10H21ClO
Molecular Weight192.73 g/mol
Exact Mass192.13
IUPAC Name1-chloro-2,2-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane
SMILESCCC(C)(C)C(Cl)OC(C)(C)C
InChIInChI=1S/C10H21ClO/c1-7-10(5,6)8(11)12-9(2,3)4/h8H,7H2,1-6H3
InChIKeyAAVTVMQLRIIRMF-UHFFFAOYSA-N
XLogP3.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.73
LogP ≤ 53.80
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 1-chloro-2,2-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane?
The IUPAC name of 1-chloro-2,2-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane (CID 88885874) is 1-chloro-2,2-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane.
What is the SMILES notation for 1-chloro-2,2-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane?
The canonical SMILES for 1-chloro-2,2-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane is CCC(C)(C)C(Cl)OC(C)(C)C.
What is the InChIKey of 1-chloro-2,2-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane?
The InChIKey is AAVTVMQLRIIRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21ClO/c1-7-10(5,6)8(11)12-9(2,3)4/h8H,7H2,1-6H3.
What are the key properties of 1-chloro-2,2-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane?
1-chloro-2,2-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane has a molecular weight of 192.73 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,2-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane is sourced from PubChem (CID 88885874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).