1,4-dichloro-2-methylbutane

C5H10Cl2 — CID 543860

IUPAC1,4-dichloro-2-methylbutane
SMILESCC(CCl)CCCl
InChIInChI=1S/C5H10Cl2/c1-5(4-7)2-3-6/h5H,2-4H2,1H3
InChIKeyOUSZUUNUORQHDW-UHFFFAOYSA-N
MW141.04 g/mol
LogP2.49
Rot. Bonds3

About 1,4-dichloro-2-methylbutane

1,4-dichloro-2-methylbutane (PubChem CID 543860) has the molecular formula C5H10Cl2 and a molecular weight of 141.04 g/mol. Its IUPAC name is 1,4-dichloro-2-methylbutane.

Molecular Properties

Compound Name1,4-dichloro-2-methylbutane
PubChem CID543860
Molecular FormulaC5H10Cl2
Molecular Weight141.04 g/mol
Exact Mass140.02
IUPAC Name1,4-dichloro-2-methylbutane
SMILESCC(CCl)CCCl
InChIInChI=1S/C5H10Cl2/c1-5(4-7)2-3-6/h5H,2-4H2,1H3
InChIKeyOUSZUUNUORQHDW-UHFFFAOYSA-N
XLogP2.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.04
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1,4-dichloro-2-methylbutane?
The IUPAC name of 1,4-dichloro-2-methylbutane (CID 543860) is 1,4-dichloro-2-methylbutane.
What is the SMILES notation for 1,4-dichloro-2-methylbutane?
The canonical SMILES for 1,4-dichloro-2-methylbutane is CC(CCl)CCCl.
What is the InChIKey of 1,4-dichloro-2-methylbutane?
The InChIKey is OUSZUUNUORQHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10Cl2/c1-5(4-7)2-3-6/h5H,2-4H2,1H3.
What are the key properties of 1,4-dichloro-2-methylbutane?
1,4-dichloro-2-methylbutane has a molecular weight of 141.04 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichloro-2-methylbutane is sourced from PubChem (CID 543860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).