buta-1,3-diene;2-methylpropane

C8H16 — CID 161376198

IUPACbuta-1,3-diene;2-methylpropane
SMILESC=CC=C.CC(C)C
InChIInChI=1S/C4H10.C4H6/c1-4(2)3;1-3-4-2/h4H,1-3H3;3-4H,1-2H2
InChIKeyVRCOHSLPAXOLLJ-UHFFFAOYSA-N
MW112.22 g/mol
LogP3.02
Rot. Bonds1

About buta-1,3-diene;2-methylpropane

buta-1,3-diene;2-methylpropane (PubChem CID 161376198) has the molecular formula C8H16 and a molecular weight of 112.22 g/mol. Its IUPAC name is buta-1,3-diene;2-methylpropane.

Molecular Properties

Compound Namebuta-1,3-diene;2-methylpropane
PubChem CID161376198
Molecular FormulaC8H16
Molecular Weight112.22 g/mol
Exact Mass112.13
IUPAC Namebuta-1,3-diene;2-methylpropane
SMILESC=CC=C.CC(C)C
InChIInChI=1S/C4H10.C4H6/c1-4(2)3;1-3-4-2/h4H,1-3H3;3-4H,1-2H2
InChIKeyVRCOHSLPAXOLLJ-UHFFFAOYSA-N
XLogP3.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.22
LogP ≤ 53.02
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

2-methylpropane;prop-2-enal
CID 174892552
buta-1,3-diene
CID 7845
ethane;2-methylpropane;prop-1-ene
CID 142053608
buta-1,3-diene;butane-2,3-diol;but-3-en-2-ol
CID 157123316
buta-1,3-diene;niobium
CID 159648114
buta-1,3-diene;sulfanide
CID 19865721
magnesium buta-1,3-diene
CID 12825333
buta-1,3-diene;zirconium
CID 173105589
CID 158304462
CID 158304462
buta-1,3-diene;hydrochloride
CID 22994657
buta-1,3-diene;iron
CID 162166564
bis(buta-1,3-diene);5-methylhex-1-ene
CID 174724270

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;2-methylpropane?
The IUPAC name of buta-1,3-diene;2-methylpropane (CID 161376198) is buta-1,3-diene;2-methylpropane.
What is the SMILES notation for buta-1,3-diene;2-methylpropane?
The canonical SMILES for buta-1,3-diene;2-methylpropane is C=CC=C.CC(C)C.
What is the InChIKey of buta-1,3-diene;2-methylpropane?
The InChIKey is VRCOHSLPAXOLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10.C4H6/c1-4(2)3;1-3-4-2/h4H,1-3H3;3-4H,1-2H2.
What are the key properties of buta-1,3-diene;2-methylpropane?
buta-1,3-diene;2-methylpropane has a molecular weight of 112.22 g/mol, XLogP of 3.02, 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;2-methylpropane is sourced from PubChem (CID 161376198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).