butane

C4H9- — CID 4610720

IUPACbutane
SMILES[CH2-]CCC
InChIInChI=1S/C4H9/c1-3-4-2/h1,3-4H2,2H3/q-1
InChIKeyRFPQEXNUIMCZDQ-UHFFFAOYSA-N
MW57.12 g/mol
LogP1.62
Rot. Bonds1

About butane

butane (PubChem CID 4610720) has the molecular formula C4H9- and a molecular weight of 57.12 g/mol. Its IUPAC name is butane.

Molecular Properties

Compound Namebutane
PubChem CID4610720
Molecular FormulaC4H9-
Molecular Weight57.12 g/mol
Exact Mass57.07
IUPAC Namebutane
SMILES[CH2-]CCC
InChIInChI=1S/C4H9/c1-3-4-2/h1,3-4H2,2H3/q-1
InChIKeyRFPQEXNUIMCZDQ-UHFFFAOYSA-N
XLogP1.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms4
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50057.12
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butane?
The IUPAC name of butane (CID 4610720) is butane.
What is the SMILES notation for butane?
The canonical SMILES for butane is [CH2-]CCC.
What is the InChIKey of butane?
The InChIKey is RFPQEXNUIMCZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9/c1-3-4-2/h1,3-4H2,2H3/q-1.
What are the key properties of butane?
butane has a molecular weight of 57.12 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane is sourced from PubChem (CID 4610720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).