2-chloro-3-methoxybutane

C5H11ClO — CID 23424437

IUPAC2-chloro-3-methoxybutane
SMILESCOC(C)C(C)Cl
InChIInChI=1S/C5H11ClO/c1-4(6)5(2)7-3/h4-5H,1-3H3
InChIKeyRBFOFWDEFDASDA-UHFFFAOYSA-N
MW122.59 g/mol
LogP1.65
Rot. Bonds2

About 2-chloro-3-methoxybutane

2-chloro-3-methoxybutane (PubChem CID 23424437) has the molecular formula C5H11ClO and a molecular weight of 122.59 g/mol. Its IUPAC name is 2-chloro-3-methoxybutane.

Molecular Properties

Compound Name2-chloro-3-methoxybutane
PubChem CID23424437
Molecular FormulaC5H11ClO
Molecular Weight122.59 g/mol
Exact Mass122.05
IUPAC Name2-chloro-3-methoxybutane
SMILESCOC(C)C(C)Cl
InChIInChI=1S/C5H11ClO/c1-4(6)5(2)7-3/h4-5H,1-3H3
InChIKeyRBFOFWDEFDASDA-UHFFFAOYSA-N
XLogP1.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.59
LogP ≤ 51.65
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 2-chloro-3-methoxybutane?
The IUPAC name of 2-chloro-3-methoxybutane (CID 23424437) is 2-chloro-3-methoxybutane.
What is the SMILES notation for 2-chloro-3-methoxybutane?
The canonical SMILES for 2-chloro-3-methoxybutane is COC(C)C(C)Cl.
What is the InChIKey of 2-chloro-3-methoxybutane?
The InChIKey is RBFOFWDEFDASDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11ClO/c1-4(6)5(2)7-3/h4-5H,1-3H3.
What are the key properties of 2-chloro-3-methoxybutane?
2-chloro-3-methoxybutane has a molecular weight of 122.59 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methoxybutane is sourced from PubChem (CID 23424437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).