butane;2-methylbutane

C9H22 — CID 18388505

IUPACbutane;2-methylbutane
SMILESCCC(C)C.CCCC
InChIInChI=1S/C5H12.C4H10/c1-4-5(2)3;1-3-4-2/h5H,4H2,1-3H3;3-4H2,1-2H3
InChIKeyBDJOPCBWIOGONH-UHFFFAOYSA-N
MW130.27 g/mol
LogP3.86
Rot. Bonds2

About butane;2-methylbutane

butane;2-methylbutane (PubChem CID 18388505) has the molecular formula C9H22 and a molecular weight of 130.27 g/mol. Its IUPAC name is butane;2-methylbutane.

Molecular Properties

Compound Namebutane;2-methylbutane
PubChem CID18388505
Molecular FormulaC9H22
Molecular Weight130.27 g/mol
Exact Mass130.17
IUPAC Namebutane;2-methylbutane
SMILESCCC(C)C.CCCC
InChIInChI=1S/C5H12.C4H10/c1-4-5(2)3;1-3-4-2/h5H,4H2,1-3H3;3-4H2,1-2H3
InChIKeyBDJOPCBWIOGONH-UHFFFAOYSA-N
XLogP3.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.27
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of butane;2-methylbutane?
The IUPAC name of butane;2-methylbutane (CID 18388505) is butane;2-methylbutane.
What is the SMILES notation for butane;2-methylbutane?
The canonical SMILES for butane;2-methylbutane is CCC(C)C.CCCC.
What is the InChIKey of butane;2-methylbutane?
The InChIKey is BDJOPCBWIOGONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12.C4H10/c1-4-5(2)3;1-3-4-2/h5H,4H2,1-3H3;3-4H2,1-2H3.
What are the key properties of butane;2-methylbutane?
butane;2-methylbutane has a molecular weight of 130.27 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;2-methylbutane is sourced from PubChem (CID 18388505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).