buta-1,3-diene;ethane;methane

C11H28 — CID 142058847

IUPACbuta-1,3-diene;ethane;methane
SMILESC.C=CC=C.CC.CC.CC
InChIInChI=1S/C4H6.3C2H6.CH4/c1-3-4-2;3*1-2;/h3-4H,1-2H2;3*1-2H3;1H4
InChIKeyCCGFIQGCMYEOAS-UHFFFAOYSA-N
MW160.34 g/mol
LogP5.07
Rot. Bonds1

About buta-1,3-diene;ethane;methane

buta-1,3-diene;ethane;methane (PubChem CID 142058847) has the molecular formula C11H28 and a molecular weight of 160.34 g/mol. Its IUPAC name is buta-1,3-diene;ethane;methane.

Molecular Properties

Compound Namebuta-1,3-diene;ethane;methane
PubChem CID142058847
Molecular FormulaC11H28
Molecular Weight160.34 g/mol
Exact Mass160.22
IUPAC Namebuta-1,3-diene;ethane;methane
SMILESC.C=CC=C.CC.CC.CC
InChIInChI=1S/C4H6.3C2H6.CH4/c1-3-4-2;3*1-2;/h3-4H,1-2H2;3*1-2H3;1H4
InChIKeyCCGFIQGCMYEOAS-UHFFFAOYSA-N
XLogP5.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500160.34
LogP ≤ 55.07
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 buta-1,3-diene;ethane;methane?
The IUPAC name of buta-1,3-diene;ethane;methane (CID 142058847) is buta-1,3-diene;ethane;methane.
What is the SMILES notation for buta-1,3-diene;ethane;methane?
The canonical SMILES for buta-1,3-diene;ethane;methane is C.C=CC=C.CC.CC.CC.
What is the InChIKey of buta-1,3-diene;ethane;methane?
The InChIKey is CCGFIQGCMYEOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6.3C2H6.CH4/c1-3-4-2;3*1-2;/h3-4H,1-2H2;3*1-2H3;1H4.
What are the key properties of buta-1,3-diene;ethane;methane?
buta-1,3-diene;ethane;methane has a molecular weight of 160.34 g/mol, XLogP of 5.07, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;ethane;methane is sourced from PubChem (CID 142058847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).