1,2,4-trichloro-1-methoxybutane

C5H9Cl3O — CID 19787421

IUPAC1,2,4-trichloro-1-methoxybutane
SMILESCOC(Cl)C(Cl)CCCl
InChIInChI=1S/C5H9Cl3O/c1-9-5(8)4(7)2-3-6/h4-5H,2-3H2,1H3
InChIKeyLHJOAZCBGWLDNJ-UHFFFAOYSA-N
MW191.48 g/mol
LogP2.43
Rot. Bonds4

About 1,2,4-trichloro-1-methoxybutane

1,2,4-trichloro-1-methoxybutane (PubChem CID 19787421) has the molecular formula C5H9Cl3O and a molecular weight of 191.48 g/mol. Its IUPAC name is 1,2,4-trichloro-1-methoxybutane.

Molecular Properties

Compound Name1,2,4-trichloro-1-methoxybutane
PubChem CID19787421
Molecular FormulaC5H9Cl3O
Molecular Weight191.48 g/mol
Exact Mass189.97
IUPAC Name1,2,4-trichloro-1-methoxybutane
SMILESCOC(Cl)C(Cl)CCCl
InChIInChI=1S/C5H9Cl3O/c1-9-5(8)4(7)2-3-6/h4-5H,2-3H2,1H3
InChIKeyLHJOAZCBGWLDNJ-UHFFFAOYSA-N
XLogP2.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.48
LogP ≤ 52.43
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 1,2,4-trichloro-1-methoxybutane?
The IUPAC name of 1,2,4-trichloro-1-methoxybutane (CID 19787421) is 1,2,4-trichloro-1-methoxybutane.
What is the SMILES notation for 1,2,4-trichloro-1-methoxybutane?
The canonical SMILES for 1,2,4-trichloro-1-methoxybutane is COC(Cl)C(Cl)CCCl.
What is the InChIKey of 1,2,4-trichloro-1-methoxybutane?
The InChIKey is LHJOAZCBGWLDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9Cl3O/c1-9-5(8)4(7)2-3-6/h4-5H,2-3H2,1H3.
What are the key properties of 1,2,4-trichloro-1-methoxybutane?
1,2,4-trichloro-1-methoxybutane has a molecular weight of 191.48 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trichloro-1-methoxybutane is sourced from PubChem (CID 19787421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).