buta-1,3-diene;1-buta-1,3-dien-2-yl-4-methylbenzene

C15H18 — CID 174224739

IUPACbuta-1,3-diene;1-buta-1,3-dien-2-yl-4-methylbenzene
SMILESC=CC(=C)c1ccc(C)cc1.C=CC=C
InChIInChI=1S/C11H12.C4H6/c1-4-10(3)11-7-5-9(2)6-8-11;1-3-4-2/h4-8H,1,3H2,2H3;3-4H,1-2H2
InChIKeyPBWYBTRENPORAQ-UHFFFAOYSA-N
MW198.31 g/mol
LogP4.55
Rot. Bonds3

About buta-1,3-diene;1-buta-1,3-dien-2-yl-4-methylbenzene

buta-1,3-diene;1-buta-1,3-dien-2-yl-4-methylbenzene (PubChem CID 174224739) has the molecular formula C15H18 and a molecular weight of 198.31 g/mol. Its IUPAC name is buta-1,3-diene;1-buta-1,3-dien-2-yl-4-methylbenzene.

Molecular Properties

Compound Namebuta-1,3-diene;1-buta-1,3-dien-2-yl-4-methylbenzene
PubChem CID174224739
Molecular FormulaC15H18
Molecular Weight198.31 g/mol
Exact Mass198.14
IUPAC Namebuta-1,3-diene;1-buta-1,3-dien-2-yl-4-methylbenzene
SMILESC=CC(=C)c1ccc(C)cc1.C=CC=C
InChIInChI=1S/C11H12.C4H6/c1-4-10(3)11-7-5-9(2)6-8-11;1-3-4-2/h4-8H,1,3H2,2H3;3-4H,1-2H2
InChIKeyPBWYBTRENPORAQ-UHFFFAOYSA-N
XLogP4.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 54.55
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

ethane;1-[(3Z)-hexa-1,3,5-trien-2-yl]-4-methylbenzene
CID 143170529
buta-1,3-diene;buta-1,3-dien-2-ylbenzene
CID 159301078
4-buta-1,3-dien-2-ylphenol
CID 88757027
methane;2-methylbuta-1,3-diene;1,4-xylene
CID 145089492
buta-1,3-diene;ethane;prop-1-ene;1,4-xylene
CID 142250426
1,4-bis[1-(4-methylphenyl)ethenyl]benzene;ethane
CID 123373957
ethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-methylbenzene
CID 143259636
2-(4-buta-1,3-dien-2-ylphenyl)-4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-1,3,5-triazine
CID 139475343
acetaldehyde;buta-1,3-dien-2-ylbenzene
CID 23325207
3-buta-1,3-dien-2-yl-1-(4-methylphenyl)sulfonylpyrrole
CID 139226054
1-buta-1,3-dien-2-yl-4-butan-2-ylbenzene
CID 147431279
1-methyl-4-(4-prop-1-en-2-ylphenyl)benzene
CID 20594776

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;1-buta-1,3-dien-2-yl-4-methylbenzene?
The IUPAC name of buta-1,3-diene;1-buta-1,3-dien-2-yl-4-methylbenzene (CID 174224739) is buta-1,3-diene;1-buta-1,3-dien-2-yl-4-methylbenzene.
What is the SMILES notation for buta-1,3-diene;1-buta-1,3-dien-2-yl-4-methylbenzene?
The canonical SMILES for buta-1,3-diene;1-buta-1,3-dien-2-yl-4-methylbenzene is C=CC(=C)c1ccc(C)cc1.C=CC=C.
What is the InChIKey of buta-1,3-diene;1-buta-1,3-dien-2-yl-4-methylbenzene?
The InChIKey is PBWYBTRENPORAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12.C4H6/c1-4-10(3)11-7-5-9(2)6-8-11;1-3-4-2/h4-8H,1,3H2,2H3;3-4H,1-2H2.
What are the key properties of buta-1,3-diene;1-buta-1,3-dien-2-yl-4-methylbenzene?
buta-1,3-diene;1-buta-1,3-dien-2-yl-4-methylbenzene has a molecular weight of 198.31 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;1-buta-1,3-dien-2-yl-4-methylbenzene is sourced from PubChem (CID 174224739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).