buta-1,3-diene;bis(2-methylprop-1-ene)

C12H22 — CID 157325462

IUPACbuta-1,3-diene;bis(2-methylprop-1-ene)
SMILESC=C(C)C.C=C(C)C.C=CC=C
InChIInChI=1S/2C4H8.C4H6/c2*1-4(2)3;1-3-4-2/h2*1H2,2-3H3;3-4H,1-2H2
InChIKeyBEQXBZWRGBSJHB-UHFFFAOYSA-N
MW166.31 g/mol
LogP4.52
Rot. Bonds1

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

buta-1,3-diene;bis(2-methylprop-1-ene) (PubChem CID 157325462) has the molecular formula C12H22 and a molecular weight of 166.31 g/mol. Its IUPAC name is buta-1,3-diene;bis(2-methylprop-1-ene).

Molecular Properties

Compound Namebuta-1,3-diene;bis(2-methylprop-1-ene)
PubChem CID157325462
Molecular FormulaC12H22
Molecular Weight166.31 g/mol
Exact Mass166.17
IUPAC Namebuta-1,3-diene;bis(2-methylprop-1-ene)
SMILESC=C(C)C.C=C(C)C.C=CC=C
InChIInChI=1S/2C4H8.C4H6/c2*1-4(2)3;1-3-4-2/h2*1H2,2-3H3;3-4H,1-2H2
InChIKeyBEQXBZWRGBSJHB-UHFFFAOYSA-N
XLogP4.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.31
LogP ≤ 54.52
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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Related Compounds

buta-1,3-diene;ethane;N-methylmethanamine;2-methylprop-1-ene
CID 145396267
bis(buta-1,3-diene);2-methylbuta-1,3-diene
CID 161391360
chloroethene;2-methylprop-1-ene
CID 87141348
buta-1,3-diene;2,3-dimethylbuta-1,3-diene;2-methylbuta-1,3-diene
CID 163756056
methane;tetrakis(2-methylprop-1-ene)
CID 159196476
ethane;tris(2-methylprop-1-ene)
CID 144520420
buta-1,3-diene
CID 7845
3,3-dimethylbut-1-ene;bis(2-methylprop-1-ene)
CID 174260323
lithium;buta-1,3-diene;hydride;2-methylprop-2-enoic acid
CID 173229660
buta-1,3-diene;2-methylprop-1-ene;styrene
CID 159487182
ethane;ethene;2-methylprop-1-ene;pent-1-ene
CID 172567576
lithium;hydride;2-methylprop-1-ene
CID 174274839

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;bis(2-methylprop-1-ene)?
The IUPAC name of buta-1,3-diene;bis(2-methylprop-1-ene) (CID 157325462) is buta-1,3-diene;bis(2-methylprop-1-ene).
What is the SMILES notation for buta-1,3-diene;bis(2-methylprop-1-ene)?
The canonical SMILES for buta-1,3-diene;bis(2-methylprop-1-ene) is C=C(C)C.C=C(C)C.C=CC=C.
What is the InChIKey of buta-1,3-diene;bis(2-methylprop-1-ene)?
The InChIKey is BEQXBZWRGBSJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H8.C4H6/c2*1-4(2)3;1-3-4-2/h2*1H2,2-3H3;3-4H,1-2H2.
What are the key properties of buta-1,3-diene;bis(2-methylprop-1-ene)?
buta-1,3-diene;bis(2-methylprop-1-ene) has a molecular weight of 166.31 g/mol, XLogP of 4.52, 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;bis(2-methylprop-1-ene) is sourced from PubChem (CID 157325462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).