bis(buta-1,3-diene);2-methylbuta-1,3-diene

C13H20 — CID 161391360

IUPACbis(buta-1,3-diene);2-methylbuta-1,3-diene
SMILESC=CC(=C)C.C=CC=C.C=CC=C
InChIInChI=1S/C5H8.2C4H6/c1-4-5(2)3;2*1-3-4-2/h4H,1-2H2,3H3;2*3-4H,1-2H2
InChIKeyVTAKCMKFIQXIMS-UHFFFAOYSA-N
MW176.30 g/mol
LogP4.47
Rot. Bonds3

About bis(buta-1,3-diene);2-methylbuta-1,3-diene

bis(buta-1,3-diene);2-methylbuta-1,3-diene (PubChem CID 161391360) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is bis(buta-1,3-diene);2-methylbuta-1,3-diene.

Molecular Properties

Compound Namebis(buta-1,3-diene);2-methylbuta-1,3-diene
PubChem CID161391360
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Namebis(buta-1,3-diene);2-methylbuta-1,3-diene
SMILESC=CC(=C)C.C=CC=C.C=CC=C
InChIInChI=1S/C5H8.2C4H6/c1-4-5(2)3;2*1-3-4-2/h4H,1-2H2,3H3;2*3-4H,1-2H2
InChIKeyVTAKCMKFIQXIMS-UHFFFAOYSA-N
XLogP4.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

buta-1,3-diene;2,3-dimethylbuta-1,3-diene;2-methylbuta-1,3-diene
CID 163756056
buta-1,3-diene;bis(2-methylprop-1-ene)
CID 157325462
buta-1,3-diene;2-methylbuta-1,3-diene;2-methylprop-2-enenitrile
CID 174444514
formonitrile;2-methylbuta-1,3-diene
CID 159945395
methoxymethane;2-methylbuta-1,3-diene
CID 159763877
2-methylbuta-1,3-diene;2-methylpropane
CID 19064095
acetic acid;2-methylbuta-1,3-diene
CID 162329319
2-methylbuta-1,3-diene;2-methylbut-1-ene
CID 160626231
(E)-2-fluorobut-2-ene;2-methylbuta-1,3-diene
CID 142535063
2-methylbuta-1,3-diene;penta-1,4-diene
CID 22568286
bis(buta-1,3-diene);2-methylbuta-1,3-diene;styrene
CID 175235906
3-fluoro-2-methylprop-1-ene;2-methylbuta-1,3-diene
CID 144585247

Frequently Asked Questions

What is the IUPAC name of bis(buta-1,3-diene);2-methylbuta-1,3-diene?
The IUPAC name of bis(buta-1,3-diene);2-methylbuta-1,3-diene (CID 161391360) is bis(buta-1,3-diene);2-methylbuta-1,3-diene.
What is the SMILES notation for bis(buta-1,3-diene);2-methylbuta-1,3-diene?
The canonical SMILES for bis(buta-1,3-diene);2-methylbuta-1,3-diene is C=CC(=C)C.C=CC=C.C=CC=C.
What is the InChIKey of bis(buta-1,3-diene);2-methylbuta-1,3-diene?
The InChIKey is VTAKCMKFIQXIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8.2C4H6/c1-4-5(2)3;2*1-3-4-2/h4H,1-2H2,3H3;2*3-4H,1-2H2.
What are the key properties of bis(buta-1,3-diene);2-methylbuta-1,3-diene?
bis(buta-1,3-diene);2-methylbuta-1,3-diene has a molecular weight of 176.30 g/mol, XLogP of 4.47, 3 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);2-methylbuta-1,3-diene is sourced from PubChem (CID 161391360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).