buta-1,3-diene;buta-1,3-dien-2-ylbenzene

C14H16 — CID 159301078

IUPACbuta-1,3-diene;buta-1,3-dien-2-ylbenzene
SMILESC=CC(=C)c1ccccc1.C=CC=C
InChIInChI=1S/C10H10.C4H6/c1-3-9(2)10-7-5-4-6-8-10;1-3-4-2/h3-8H,1-2H2;3-4H,1-2H2
InChIKeyLBIOHQBDNNJWGQ-UHFFFAOYSA-N
MW184.28 g/mol
LogP4.24
Rot. Bonds3

About buta-1,3-diene;buta-1,3-dien-2-ylbenzene

buta-1,3-diene;buta-1,3-dien-2-ylbenzene (PubChem CID 159301078) has the molecular formula C14H16 and a molecular weight of 184.28 g/mol. Its IUPAC name is buta-1,3-diene;buta-1,3-dien-2-ylbenzene.

Molecular Properties

Compound Namebuta-1,3-diene;buta-1,3-dien-2-ylbenzene
PubChem CID159301078
Molecular FormulaC14H16
Molecular Weight184.28 g/mol
Exact Mass184.13
IUPAC Namebuta-1,3-diene;buta-1,3-dien-2-ylbenzene
SMILESC=CC(=C)c1ccccc1.C=CC=C
InChIInChI=1S/C10H10.C4H6/c1-3-9(2)10-7-5-4-6-8-10;1-3-4-2/h3-8H,1-2H2;3-4H,1-2H2
InChIKeyLBIOHQBDNNJWGQ-UHFFFAOYSA-N
XLogP4.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 54.24
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

acetaldehyde;buta-1,3-dien-2-ylbenzene
CID 23325207
buta-1,3-diene;1-buta-1,3-dien-2-yl-4-methylbenzene
CID 174224739
4-buta-1,3-dien-2-ylphenol
CID 88757027
1-buta-1,3-dien-2-yl-4-fluorobenzene
CID 45090452
1-buta-1,3-dien-2-yl-3-ethenylbenzene
CID 173466216
(1Z)-3-phenylbuta-1,3-dien-1-amine
CID 118909189
phenacyl
CID 11123355
ethane;[(3Z)-penta-1,3-dien-2-yl]benzene
CID 142853648
bis(buta-1,3-diene);2-methylbuta-1,3-diene;styrene
CID 175235906
(1E,3E)-5-phenylhexa-1,3,5-trien-1-ol
CID 173058434
2-phenylprop-2-enoic acid;prop-2-enoic acid
CID 70022748
1-phenylbuta-1,3-dienylbenzene;samarium
CID 173396801

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;buta-1,3-dien-2-ylbenzene?
The IUPAC name of buta-1,3-diene;buta-1,3-dien-2-ylbenzene (CID 159301078) is buta-1,3-diene;buta-1,3-dien-2-ylbenzene.
What is the SMILES notation for buta-1,3-diene;buta-1,3-dien-2-ylbenzene?
The canonical SMILES for buta-1,3-diene;buta-1,3-dien-2-ylbenzene is C=CC(=C)c1ccccc1.C=CC=C.
What is the InChIKey of buta-1,3-diene;buta-1,3-dien-2-ylbenzene?
The InChIKey is LBIOHQBDNNJWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10.C4H6/c1-3-9(2)10-7-5-4-6-8-10;1-3-4-2/h3-8H,1-2H2;3-4H,1-2H2.
What are the key properties of buta-1,3-diene;buta-1,3-dien-2-ylbenzene?
buta-1,3-diene;buta-1,3-dien-2-ylbenzene has a molecular weight of 184.28 g/mol, XLogP of 4.24, 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;buta-1,3-dien-2-ylbenzene is sourced from PubChem (CID 159301078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).