buta-1,3-diene;but-2-ene;methane

C15H42 — CID 161269069

IUPACbuta-1,3-diene;but-2-ene;methane
SMILESC.C.C.C.C.C.C.C=CC=C.CC=CC
InChIInChI=1S/C4H8.C4H6.7CH4/c2*1-3-4-2;;;;;;;/h3-4H,1-2H3;3-4H,1-2H2;7*1H4
InChIKeyVDOLURLTSDPKAP-UHFFFAOYSA-N
MW222.50 g/mol
LogP7.39
Rot. Bonds1

About buta-1,3-diene;but-2-ene;methane

buta-1,3-diene;but-2-ene;methane (PubChem CID 161269069) has the molecular formula C15H42 and a molecular weight of 222.50 g/mol. Its IUPAC name is buta-1,3-diene;but-2-ene;methane.

Molecular Properties

Compound Namebuta-1,3-diene;but-2-ene;methane
PubChem CID161269069
Molecular FormulaC15H42
Molecular Weight222.50 g/mol
Exact Mass222.33
IUPAC Namebuta-1,3-diene;but-2-ene;methane
SMILESC.C.C.C.C.C.C.C=CC=C.CC=CC
InChIInChI=1S/C4H8.C4H6.7CH4/c2*1-3-4-2;;;;;;;/h3-4H,1-2H3;3-4H,1-2H2;7*1H4
InChIKeyVDOLURLTSDPKAP-UHFFFAOYSA-N
XLogP7.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500222.50
LogP ≤ 57.39
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;methane;prop-1-ene
CID 142056054
but-2-ene;bis(prop-1-ene)
CID 157334183
(Z)-but-2-ene;ethene;bis(prop-1-ene)
CID 160593626
(Z)-but-2-ene;ethane;bis(prop-1-ene)
CID 144848347
buta-1,3-diene;methane;uranium
CID 159390799
buta-1,3-diene
CID 7845
acetaldehyde;buta-1,3-diene
CID 157419668
(3Z,5Z)-hepta-1,3,5-triene;methane
CID 143380753
ethane;methane;bis(prop-1-ene)
CID 159459488
methane;prop-1-ene;sulfane
CID 20979358
(3E)-penta-1,3-diene
CID 71777643
methane;(3E)-penta-1,3-diene;propane
CID 143129609

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;but-2-ene;methane?
The IUPAC name of buta-1,3-diene;but-2-ene;methane (CID 161269069) is buta-1,3-diene;but-2-ene;methane.
What is the SMILES notation for buta-1,3-diene;but-2-ene;methane?
The canonical SMILES for buta-1,3-diene;but-2-ene;methane is C.C.C.C.C.C.C.C=CC=C.CC=CC.
What is the InChIKey of buta-1,3-diene;but-2-ene;methane?
The InChIKey is VDOLURLTSDPKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8.C4H6.7CH4/c2*1-3-4-2;;;;;;;/h3-4H,1-2H3;3-4H,1-2H2;7*1H4.
What are the key properties of buta-1,3-diene;but-2-ene;methane?
buta-1,3-diene;but-2-ene;methane has a molecular weight of 222.50 g/mol, XLogP of 7.39, 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;but-2-ene;methane is sourced from PubChem (CID 161269069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).