2-methylbuta-1,3-diene;2-methylpropane

C9H18 — CID 19064095

IUPAC2-methylbuta-1,3-diene;2-methylpropane
SMILESC=CC(=C)C.CC(C)C
InChIInChI=1S/C5H8.C4H10/c1-4-5(2)3;1-4(2)3/h4H,1-2H2,3H3;4H,1-3H3
InChIKeyJSIDFYFRQGOWFS-UHFFFAOYSA-N
MW126.24 g/mol
LogP3.41
Rot. Bonds1

About 2-methylbuta-1,3-diene;2-methylpropane

2-methylbuta-1,3-diene;2-methylpropane (PubChem CID 19064095) has the molecular formula C9H18 and a molecular weight of 126.24 g/mol. Its IUPAC name is 2-methylbuta-1,3-diene;2-methylpropane.

Molecular Properties

Compound Name2-methylbuta-1,3-diene;2-methylpropane
PubChem CID19064095
Molecular FormulaC9H18
Molecular Weight126.24 g/mol
Exact Mass126.14
IUPAC Name2-methylbuta-1,3-diene;2-methylpropane
SMILESC=CC(=C)C.CC(C)C
InChIInChI=1S/C5H8.C4H10/c1-4-5(2)3;1-4(2)3/h4H,1-2H2,3H3;4H,1-3H3
InChIKeyJSIDFYFRQGOWFS-UHFFFAOYSA-N
XLogP3.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.24
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylbuta-1,3-diene;2-methylpropane?
The IUPAC name of 2-methylbuta-1,3-diene;2-methylpropane (CID 19064095) is 2-methylbuta-1,3-diene;2-methylpropane.
What is the SMILES notation for 2-methylbuta-1,3-diene;2-methylpropane?
The canonical SMILES for 2-methylbuta-1,3-diene;2-methylpropane is C=CC(=C)C.CC(C)C.
What is the InChIKey of 2-methylbuta-1,3-diene;2-methylpropane?
The InChIKey is JSIDFYFRQGOWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8.C4H10/c1-4-5(2)3;1-4(2)3/h4H,1-2H2,3H3;4H,1-3H3.
What are the key properties of 2-methylbuta-1,3-diene;2-methylpropane?
2-methylbuta-1,3-diene;2-methylpropane has a molecular weight of 126.24 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbuta-1,3-diene;2-methylpropane is sourced from PubChem (CID 19064095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).