2-chlorobutane;4-chloro-2-methylperoxyhexane;methane

C13H32Cl2O2 — CID 159746439

IUPAC2-chlorobutane;4-chloro-2-methylperoxyhexane;methane
SMILESC.C.CCC(C)Cl.CCC(Cl)CC(C)OOC
InChIInChI=1S/C7H15ClO2.C4H9Cl.2CH4/c1-4-7(8)5-6(2)10-9-3;1-3-4(2)5;;/h6-7H,4-5H2,1-3H3;4H,3H2,1-2H3;2*1H4
InChIKeyNDCBYUNYZAFCSJ-UHFFFAOYSA-N
MW291.30 g/mol
LogP5.66
Rot. Bonds6

About 2-chlorobutane;4-chloro-2-methylperoxyhexane;methane

2-chlorobutane;4-chloro-2-methylperoxyhexane;methane (PubChem CID 159746439) has the molecular formula C13H32Cl2O2 and a molecular weight of 291.30 g/mol. Its IUPAC name is 2-chlorobutane;4-chloro-2-methylperoxyhexane;methane.

Molecular Properties

Compound Name2-chlorobutane;4-chloro-2-methylperoxyhexane;methane
PubChem CID159746439
Molecular FormulaC13H32Cl2O2
Molecular Weight291.30 g/mol
Exact Mass290.18
IUPAC Name2-chlorobutane;4-chloro-2-methylperoxyhexane;methane
SMILESC.C.CCC(C)Cl.CCC(Cl)CC(C)OOC
InChIInChI=1S/C7H15ClO2.C4H9Cl.2CH4/c1-4-7(8)5-6(2)10-9-3;1-3-4(2)5;;/h6-7H,4-5H2,1-3H3;4H,3H2,1-2H3;2*1H4
InChIKeyNDCBYUNYZAFCSJ-UHFFFAOYSA-N
XLogP5.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.30
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chlorobutane;4-chloro-2-methylperoxyhexane;methane?
The IUPAC name of 2-chlorobutane;4-chloro-2-methylperoxyhexane;methane (CID 159746439) is 2-chlorobutane;4-chloro-2-methylperoxyhexane;methane.
What is the SMILES notation for 2-chlorobutane;4-chloro-2-methylperoxyhexane;methane?
The canonical SMILES for 2-chlorobutane;4-chloro-2-methylperoxyhexane;methane is C.C.CCC(C)Cl.CCC(Cl)CC(C)OOC.
What is the InChIKey of 2-chlorobutane;4-chloro-2-methylperoxyhexane;methane?
The InChIKey is NDCBYUNYZAFCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15ClO2.C4H9Cl.2CH4/c1-4-7(8)5-6(2)10-9-3;1-3-4(2)5;;/h6-7H,4-5H2,1-3H3;4H,3H2,1-2H3;2*1H4.
What are the key properties of 2-chlorobutane;4-chloro-2-methylperoxyhexane;methane?
2-chlorobutane;4-chloro-2-methylperoxyhexane;methane has a molecular weight of 291.30 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorobutane;4-chloro-2-methylperoxyhexane;methane is sourced from PubChem (CID 159746439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).