2-(2-chloroethoxy)-2-methylpropane;2-(chloromethoxy)-2-methylpropane;2-(3-chloropropoxy)-2-methylpropane;1-[(2-methylpropan-2-yl)oxy]butane

C26H57Cl3O4 — CID 158473936

IUPAC2-(2-chloroethoxy)-2-methylpropane;2-(chloromethoxy)-2-methylpropane;2-(3-chloropropoxy)-2-methylpropane;1-[(2-methylpropan-2-yl)oxy]butane
SMILESCC(C)(C)OCCCCl.CC(C)(C)OCCCl.CC(C)(C)OCCl.CCCCOC(C)(C)C
InChIInChI=1S/C8H18O.C7H15ClO.C6H13ClO.C5H11ClO/c1-5-6-7-9-8(2,3)4;1-7(2,3)9-6-4-5-8;1-6(2,3)8-5-4-7;1-5(2,3)7-4-6/h5-7H2,1-4H3;4-6H2,1-3H3;4-5H2,1-3H3;4H2,1-3H3
InChIKeyHGRSGSOOVRNSPT-UHFFFAOYSA-N
MW540.10 g/mol
LogP9.07
Rot. Bonds9

About 2-(2-chloroethoxy)-2-methylpropane;2-(chloromethoxy)-2-methylpropane;2-(3-chloropropoxy)-2-methylpropane;1-[(2-methylpropan-2-yl)oxy]butane

2-(2-chloroethoxy)-2-methylpropane;2-(chloromethoxy)-2-methylpropane;2-(3-chloropropoxy)-2-methylpropane;1-[(2-methylpropan-2-yl)oxy]butane (PubChem CID 158473936) has the molecular formula C26H57Cl3O4 and a molecular weight of 540.10 g/mol. Its IUPAC name is 2-(2-chloroethoxy)-2-methylpropane;2-(chloromethoxy)-2-methylpropane;2-(3-chloropropoxy)-2-methylpropane;1-[(2-methylpropan-2-yl)oxy]butane.

Molecular Properties

Compound Name2-(2-chloroethoxy)-2-methylpropane;2-(chloromethoxy)-2-methylpropane;2-(3-chloropropoxy)-2-methylpropane;1-[(2-methylpropan-2-yl)oxy]butane
PubChem CID158473936
Molecular FormulaC26H57Cl3O4
Molecular Weight540.10 g/mol
Exact Mass538.33
IUPAC Name2-(2-chloroethoxy)-2-methylpropane;2-(chloromethoxy)-2-methylpropane;2-(3-chloropropoxy)-2-methylpropane;1-[(2-methylpropan-2-yl)oxy]butane
SMILESCC(C)(C)OCCCCl.CC(C)(C)OCCCl.CC(C)(C)OCCl.CCCCOC(C)(C)C
InChIInChI=1S/C8H18O.C7H15ClO.C6H13ClO.C5H11ClO/c1-5-6-7-9-8(2,3)4;1-7(2,3)9-6-4-5-8;1-6(2,3)8-5-4-7;1-5(2,3)7-4-6/h5-7H2,1-4H3;4-6H2,1-3H3;4-5H2,1-3H3;4H2,1-3H3
InChIKeyHGRSGSOOVRNSPT-UHFFFAOYSA-N
XLogP9.07
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.10
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

7-butoxy-1-chloro-7-methyloctane
CID 166130931
lithium;hydride;1-[(2-methylpropan-2-yl)oxy]octane
CID 174475120
2,2-dibutoxypropan-1-ol
CID 145497919
1-[dibutoxy(tributoxymethoxy)methoxy]butane
CID 150729336
(5E,7E)-14-[(2-methylpropan-2-yl)oxy]tetradeca-5,7-diene
CID 10515929
methane;tris(2-methyl-2-propoxypropane)
CID 160767059
3-(chloromethyl)-3-ethyl-1-[(2-methylpropan-2-yl)oxy]heptane
CID 112592393
1-[(2-methylpropan-2-yl)oxy]heptan-4-amine
CID 112590452
1-[(2-methylpropan-2-yl)oxy]-N-propylheptan-4-amine
CID 112590468
1-chlorobutane
CID 8005
1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]hexane
CID 164583744
1-[1-butoxy-1-(trifluoromethoxy)ethoxy]butane
CID 22916515

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethoxy)-2-methylpropane;2-(chloromethoxy)-2-methylpropane;2-(3-chloropropoxy)-2-methylpropane;1-[(2-methylpropan-2-yl)oxy]butane?
The IUPAC name of 2-(2-chloroethoxy)-2-methylpropane;2-(chloromethoxy)-2-methylpropane;2-(3-chloropropoxy)-2-methylpropane;1-[(2-methylpropan-2-yl)oxy]butane (CID 158473936) is 2-(2-chloroethoxy)-2-methylpropane;2-(chloromethoxy)-2-methylpropane;2-(3-chloropropoxy)-2-methylpropane;1-[(2-methylpropan-2-yl)oxy]butane.
What is the SMILES notation for 2-(2-chloroethoxy)-2-methylpropane;2-(chloromethoxy)-2-methylpropane;2-(3-chloropropoxy)-2-methylpropane;1-[(2-methylpropan-2-yl)oxy]butane?
The canonical SMILES for 2-(2-chloroethoxy)-2-methylpropane;2-(chloromethoxy)-2-methylpropane;2-(3-chloropropoxy)-2-methylpropane;1-[(2-methylpropan-2-yl)oxy]butane is CC(C)(C)OCCCCl.CC(C)(C)OCCCl.CC(C)(C)OCCl.CCCCOC(C)(C)C.
What is the InChIKey of 2-(2-chloroethoxy)-2-methylpropane;2-(chloromethoxy)-2-methylpropane;2-(3-chloropropoxy)-2-methylpropane;1-[(2-methylpropan-2-yl)oxy]butane?
The InChIKey is HGRSGSOOVRNSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O.C7H15ClO.C6H13ClO.C5H11ClO/c1-5-6-7-9-8(2,3)4;1-7(2,3)9-6-4-5-8;1-6(2,3)8-5-4-7;1-5(2,3)7-4-6/h5-7H2,1-4H3;4-6H2,1-3H3;4-5H2,1-3H3;4H2,1-3H3.
What are the key properties of 2-(2-chloroethoxy)-2-methylpropane;2-(chloromethoxy)-2-methylpropane;2-(3-chloropropoxy)-2-methylpropane;1-[(2-methylpropan-2-yl)oxy]butane?
2-(2-chloroethoxy)-2-methylpropane;2-(chloromethoxy)-2-methylpropane;2-(3-chloropropoxy)-2-methylpropane;1-[(2-methylpropan-2-yl)oxy]butane has a molecular weight of 540.10 g/mol, XLogP of 9.07, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethoxy)-2-methylpropane;2-(chloromethoxy)-2-methylpropane;2-(3-chloropropoxy)-2-methylpropane;1-[(2-methylpropan-2-yl)oxy]butane is sourced from PubChem (CID 158473936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).