buta-1,3-diene;ethane;ethene

C12H28 — CID 142056071

IUPACbuta-1,3-diene;ethane;ethene
SMILESC=C.C=CC=C.CC.CC.CC
InChIInChI=1S/C4H6.3C2H6.C2H4/c1-3-4-2;4*1-2/h3-4H,1-2H2;3*1-2H3;1-2H2
InChIKeyCQIZPYMRHTTXDX-UHFFFAOYSA-N
MW172.36 g/mol
LogP5.24
Rot. Bonds1

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

buta-1,3-diene;ethane;ethene (PubChem CID 142056071) has the molecular formula C12H28 and a molecular weight of 172.36 g/mol. Its IUPAC name is buta-1,3-diene;ethane;ethene.

Molecular Properties

Compound Namebuta-1,3-diene;ethane;ethene
PubChem CID142056071
Molecular FormulaC12H28
Molecular Weight172.36 g/mol
Exact Mass172.22
IUPAC Namebuta-1,3-diene;ethane;ethene
SMILESC=C.C=CC=C.CC.CC.CC
InChIInChI=1S/C4H6.3C2H6.C2H4/c1-3-4-2;4*1-2/h3-4H,1-2H2;3*1-2H3;1-2H2
InChIKeyCQIZPYMRHTTXDX-UHFFFAOYSA-N
XLogP5.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500172.36
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;ethane;ethene?
The IUPAC name of buta-1,3-diene;ethane;ethene (CID 142056071) is buta-1,3-diene;ethane;ethene.
What is the SMILES notation for buta-1,3-diene;ethane;ethene?
The canonical SMILES for buta-1,3-diene;ethane;ethene is C=C.C=CC=C.CC.CC.CC.
What is the InChIKey of buta-1,3-diene;ethane;ethene?
The InChIKey is CQIZPYMRHTTXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6.3C2H6.C2H4/c1-3-4-2;4*1-2/h3-4H,1-2H2;3*1-2H3;1-2H2.
What are the key properties of buta-1,3-diene;ethane;ethene?
buta-1,3-diene;ethane;ethene has a molecular weight of 172.36 g/mol, XLogP of 5.24, 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;ethene is sourced from PubChem (CID 142056071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).