2-methylbutane

C85H204 — CID 159175971

IUPAC2-methylbutane
SMILESCCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C
InChIInChI=1S/17C5H12/c17*1-4-5(2)3/h17*5H,4H2,1-3H3
InChIKeyKMGYNWNAADOIGH-UHFFFAOYSA-N
MW1226.57 g/mol
LogP34.89
Rot. Bonds17

About 2-methylbutane

2-methylbutane (PubChem CID 159175971) has the molecular formula C85H204 and a molecular weight of 1226.57 g/mol. Its IUPAC name is 2-methylbutane.

Molecular Properties

Compound Name2-methylbutane
PubChem CID159175971
Molecular FormulaC85H204
Molecular Weight1226.57 g/mol
Exact Mass1225.60
IUPAC Name2-methylbutane
SMILESCCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C
InChIInChI=1S/17C5H12/c17*1-4-5(2)3/h17*5H,4H2,1-3H3
InChIKeyKMGYNWNAADOIGH-UHFFFAOYSA-N
XLogP34.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001226.57
LogP ≤ 534.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-methylbutane
CID 158117812
2-methylbutane;yttrium
CID 157105537
2-methylbutane;nickel
CID 159021520
CID 164983427
CID 164983427
ethane;methane;2-methylbutane;propane
CID 162144061
iodosilver;2-methylbutane
CID 174297027
hydroxylamine;2-methylbutane
CID 175063986
CID 169430456
CID 169430456
ethane;ethene;2-methylbutane;propane
CID 142006499
1,1-difluoropropane;ethane;2-methylbutane
CID 176705110
2-methylbutane;3-methylbutan-2-ol
CID 87553210
bis(but-2-yne);ethane;2-methylbutane
CID 144516003

Frequently Asked Questions

What is the IUPAC name of 2-methylbutane?
The IUPAC name of 2-methylbutane (CID 159175971) is 2-methylbutane.
What is the SMILES notation for 2-methylbutane?
The canonical SMILES for 2-methylbutane is CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.
What is the InChIKey of 2-methylbutane?
The InChIKey is KMGYNWNAADOIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/17C5H12/c17*1-4-5(2)3/h17*5H,4H2,1-3H3.
What are the key properties of 2-methylbutane?
2-methylbutane has a molecular weight of 1226.57 g/mol, XLogP of 34.89, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutane is sourced from PubChem (CID 159175971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).