1-chloro-4-[(2-methylpropan-2-yl)oxy]butane

C8H17ClO — CID 11321152

IUPAC1-chloro-4-[(2-methylpropan-2-yl)oxy]butane
SMILESCC(C)(C)OCCCCCl
InChIInChI=1S/C8H17ClO/c1-8(2,3)10-7-5-4-6-9/h4-7H2,1-3H3
InChIKeyHZYHBHZKHIYGJZ-UHFFFAOYSA-N
MW164.68 g/mol
LogP2.82
Rot. Bonds4

About 1-chloro-4-[(2-methylpropan-2-yl)oxy]butane

1-chloro-4-[(2-methylpropan-2-yl)oxy]butane (PubChem CID 11321152) has the molecular formula C8H17ClO and a molecular weight of 164.68 g/mol. Its IUPAC name is 1-chloro-4-[(2-methylpropan-2-yl)oxy]butane.

Molecular Properties

Compound Name1-chloro-4-[(2-methylpropan-2-yl)oxy]butane
PubChem CID11321152
Molecular FormulaC8H17ClO
Molecular Weight164.68 g/mol
Exact Mass164.10
IUPAC Name1-chloro-4-[(2-methylpropan-2-yl)oxy]butane
SMILESCC(C)(C)OCCCCCl
InChIInChI=1S/C8H17ClO/c1-8(2,3)10-7-5-4-6-9/h4-7H2,1-3H3
InChIKeyHZYHBHZKHIYGJZ-UHFFFAOYSA-N
XLogP2.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.68
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(Tert-butoxy)-3-chloropropane
CID 5074799
Tert-butyl 5-chloropentyl ether
CID 638111
1,1'-Oxybis(chlorobutane)
CID 14645041
1-tert-Butoxy-6-chlorohexane
CID 13280698
1-Butoxy-4-chlorobutane
CID 13748139
1-Butoxy-3-chlorobutane
CID 13213747
1-Chloro-4-(2-methylpropoxy)butane
CID 13748140
1-(Tert-butoxy)-3-chloro-2,2-dimethylpropane
CID 15183227
1-Butoxy-1-chlorobutane
CID 15191825
1-Butoxy-1-chloro-2-methylpropane
CID 15191827
3-Chloro-1-(4-chlorobutoxy)butane
CID 15918512
1-(3-Chlorobutoxy)-2,2-dimethylpropane
CID 18721648

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(2-methylpropan-2-yl)oxy]butane?
The IUPAC name of 1-chloro-4-[(2-methylpropan-2-yl)oxy]butane (CID 11321152) is 1-chloro-4-[(2-methylpropan-2-yl)oxy]butane.
What is the SMILES notation for 1-chloro-4-[(2-methylpropan-2-yl)oxy]butane?
The canonical SMILES for 1-chloro-4-[(2-methylpropan-2-yl)oxy]butane is CC(C)(C)OCCCCCl.
What is the InChIKey of 1-chloro-4-[(2-methylpropan-2-yl)oxy]butane?
The InChIKey is HZYHBHZKHIYGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17ClO/c1-8(2,3)10-7-5-4-6-9/h4-7H2,1-3H3.
What are the key properties of 1-chloro-4-[(2-methylpropan-2-yl)oxy]butane?
1-chloro-4-[(2-methylpropan-2-yl)oxy]butane has a molecular weight of 164.68 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(2-methylpropan-2-yl)oxy]butane is sourced from PubChem (CID 11321152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).