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

C13H18 — CID 173131413

IUPACpenta-1,4-diene;1,3-xylene
SMILESC=CCC=C.Cc1cccc(C)c1
InChIInChI=1S/C8H10.C5H8/c1-7-4-3-5-8(2)6-7;1-3-5-4-2/h3-6H,1-2H3;3-4H,1-2,5H2
InChIKeyQNCVAHOMOGUZJG-UHFFFAOYSA-N
MW174.29 g/mol
LogP4.05
Rot. Bonds2

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

penta-1,4-diene;1,3-xylene (PubChem CID 173131413) has the molecular formula C13H18 and a molecular weight of 174.29 g/mol. Its IUPAC name is penta-1,4-diene;1,3-xylene.

Molecular Properties

Compound Namepenta-1,4-diene;1,3-xylene
PubChem CID173131413
Molecular FormulaC13H18
Molecular Weight174.29 g/mol
Exact Mass174.14
IUPAC Namepenta-1,4-diene;1,3-xylene
SMILESC=CCC=C.Cc1cccc(C)c1
InChIInChI=1S/C8H10.C5H8/c1-7-4-3-5-8(2)6-7;1-3-5-4-2/h3-6H,1-2H3;3-4H,1-2,5H2
InChIKeyQNCVAHOMOGUZJG-UHFFFAOYSA-N
XLogP4.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.29
LogP ≤ 54.05
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

phosphane;tris(1,3-xylene)
CID 67351774
uranium;1,3-xylene
CID 142096795
argon;1,3-xylene
CID 161468194
ethane;1,3-xylene
CID 54570178
ethane;propane;1,3-xylene
CID 144528046
azane;1,3-xylene;hydrochloride
CID 175000695
ethane;methane;1,3-xylene
CID 145463381
1-ethenyl-3-methylbenzene
CID 7529
ethane;1,3-xylene;1,4-xylene
CID 145425556
methane;1,3-xylene;1,4-xylene
CID 161051420
ethane;methanol;1,3-xylene
CID 156743127
1-methyl-3-(3-phenylphenyl)benzene;prop-1-ene
CID 142561273

Frequently Asked Questions

What is the IUPAC name of penta-1,4-diene;1,3-xylene?
The IUPAC name of penta-1,4-diene;1,3-xylene (CID 173131413) is penta-1,4-diene;1,3-xylene.
What is the SMILES notation for penta-1,4-diene;1,3-xylene?
The canonical SMILES for penta-1,4-diene;1,3-xylene is C=CCC=C.Cc1cccc(C)c1.
What is the InChIKey of penta-1,4-diene;1,3-xylene?
The InChIKey is QNCVAHOMOGUZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.C5H8/c1-7-4-3-5-8(2)6-7;1-3-5-4-2/h3-6H,1-2H3;3-4H,1-2,5H2.
What are the key properties of penta-1,4-diene;1,3-xylene?
penta-1,4-diene;1,3-xylene has a molecular weight of 174.29 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for penta-1,4-diene;1,3-xylene is sourced from PubChem (CID 173131413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).