butane

C16H40 — CID 91117258

IUPACbutane
SMILESCCCC.CCCC.CCCC.CCCC
InChIInChI=1S/4C4H10/c4*1-3-4-2/h4*3-4H2,1-2H3
InChIKeyFWZSCLFBBQLHEE-UHFFFAOYSA-N
MW232.50 g/mol
LogP7.23
Rot. Bonds4

About butane

butane (PubChem CID 91117258) has the molecular formula C16H40 and a molecular weight of 232.50 g/mol. Its IUPAC name is butane.

Molecular Properties

Compound Namebutane
PubChem CID91117258
Molecular FormulaC16H40
Molecular Weight232.50 g/mol
Exact Mass232.31
IUPAC Namebutane
SMILESCCCC.CCCC.CCCC.CCCC
InChIInChI=1S/4C4H10/c4*1-3-4-2/h4*3-4H2,1-2H3
InChIKeyFWZSCLFBBQLHEE-UHFFFAOYSA-N
XLogP7.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500232.50
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of butane?
The IUPAC name of butane (CID 91117258) is butane.
What is the SMILES notation for butane?
The canonical SMILES for butane is CCCC.CCCC.CCCC.CCCC.
What is the InChIKey of butane?
The InChIKey is FWZSCLFBBQLHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/4C4H10/c4*1-3-4-2/h4*3-4H2,1-2H3.
What are the key properties of butane?
butane has a molecular weight of 232.50 g/mol, XLogP of 7.23, 4 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 91117258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).