bis(buta-1,3-diene);ethane

C12H24 — CID 142056069

IUPACbis(buta-1,3-diene);ethane
SMILESC=CC=C.C=CC=C.CC.CC
InChIInChI=1S/2C4H6.2C2H6/c2*1-3-4-2;2*1-2/h2*3-4H,1-2H2;2*1-2H3
InChIKeyYNGFRYPTEWUOKB-UHFFFAOYSA-N
MW168.32 g/mol
LogP4.77
Rot. Bonds2

About bis(buta-1,3-diene);ethane

bis(buta-1,3-diene);ethane (PubChem CID 142056069) has the molecular formula C12H24 and a molecular weight of 168.32 g/mol. Its IUPAC name is bis(buta-1,3-diene);ethane.

Molecular Properties

Compound Namebis(buta-1,3-diene);ethane
PubChem CID142056069
Molecular FormulaC12H24
Molecular Weight168.32 g/mol
Exact Mass168.19
IUPAC Namebis(buta-1,3-diene);ethane
SMILESC=CC=C.C=CC=C.CC.CC
InChIInChI=1S/2C4H6.2C2H6/c2*1-3-4-2;2*1-2/h2*3-4H,1-2H2;2*1-2H3
InChIKeyYNGFRYPTEWUOKB-UHFFFAOYSA-N
XLogP4.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.32
LogP ≤ 54.77
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 bis(buta-1,3-diene);ethane?
The IUPAC name of bis(buta-1,3-diene);ethane (CID 142056069) is bis(buta-1,3-diene);ethane.
What is the SMILES notation for bis(buta-1,3-diene);ethane?
The canonical SMILES for bis(buta-1,3-diene);ethane is C=CC=C.C=CC=C.CC.CC.
What is the InChIKey of bis(buta-1,3-diene);ethane?
The InChIKey is YNGFRYPTEWUOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H6.2C2H6/c2*1-3-4-2;2*1-2/h2*3-4H,1-2H2;2*1-2H3.
What are the key properties of bis(buta-1,3-diene);ethane?
bis(buta-1,3-diene);ethane has a molecular weight of 168.32 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(buta-1,3-diene);ethane is sourced from PubChem (CID 142056069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).