but-3-enylbenzene;penta-1,4-diene;1,4-xylene

C23H30 — CID 145097362

IUPACbut-3-enylbenzene;penta-1,4-diene;1,4-xylene
SMILESC=CCC=C.C=CCCc1ccccc1.Cc1ccc(C)cc1
InChIInChI=1S/C10H12.C8H10.C5H8/c1-2-3-7-10-8-5-4-6-9-10;1-7-3-5-8(2)6-4-7;1-3-5-4-2/h2,4-6,8-9H,1,3,7H2;3-6H,1-2H3;3-4H,1-2,5H2
InChIKeyWCGNXUNPGWDDIO-UHFFFAOYSA-N
MW306.49 g/mol
LogP6.86
Rot. Bonds5

About but-3-enylbenzene;penta-1,4-diene;1,4-xylene

but-3-enylbenzene;penta-1,4-diene;1,4-xylene (PubChem CID 145097362) has the molecular formula C23H30 and a molecular weight of 306.49 g/mol. Its IUPAC name is but-3-enylbenzene;penta-1,4-diene;1,4-xylene.

Molecular Properties

Compound Namebut-3-enylbenzene;penta-1,4-diene;1,4-xylene
PubChem CID145097362
Molecular FormulaC23H30
Molecular Weight306.49 g/mol
Exact Mass306.23
IUPAC Namebut-3-enylbenzene;penta-1,4-diene;1,4-xylene
SMILESC=CCC=C.C=CCCc1ccccc1.Cc1ccc(C)cc1
InChIInChI=1S/C10H12.C8H10.C5H8/c1-2-3-7-10-8-5-4-6-9-10;1-7-3-5-8(2)6-4-7;1-3-5-4-2/h2,4-6,8-9H,1,3,7H2;3-6H,1-2H3;3-4H,1-2,5H2
InChIKeyWCGNXUNPGWDDIO-UHFFFAOYSA-N
XLogP6.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of but-3-enylbenzene;penta-1,4-diene;1,4-xylene?
The IUPAC name of but-3-enylbenzene;penta-1,4-diene;1,4-xylene (CID 145097362) is but-3-enylbenzene;penta-1,4-diene;1,4-xylene.
What is the SMILES notation for but-3-enylbenzene;penta-1,4-diene;1,4-xylene?
The canonical SMILES for but-3-enylbenzene;penta-1,4-diene;1,4-xylene is C=CCC=C.C=CCCc1ccccc1.Cc1ccc(C)cc1.
What is the InChIKey of but-3-enylbenzene;penta-1,4-diene;1,4-xylene?
The InChIKey is WCGNXUNPGWDDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12.C8H10.C5H8/c1-2-3-7-10-8-5-4-6-9-10;1-7-3-5-8(2)6-4-7;1-3-5-4-2/h2,4-6,8-9H,1,3,7H2;3-6H,1-2H3;3-4H,1-2,5H2.
What are the key properties of but-3-enylbenzene;penta-1,4-diene;1,4-xylene?
but-3-enylbenzene;penta-1,4-diene;1,4-xylene has a molecular weight of 306.49 g/mol, XLogP of 6.86, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enylbenzene;penta-1,4-diene;1,4-xylene is sourced from PubChem (CID 145097362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).