cyclohexa-1,5-dien-1-ylbenzene;(E)-pent-3-en-1-yne

C17H18 — CID 142034802

IUPACcyclohexa-1,5-dien-1-ylbenzene;(E)-pent-3-en-1-yne
SMILESC#C/C=C/C.C1=CC(c2ccccc2)=CCC1
InChIInChI=1S/C12H12.C5H6/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-3-5-4-2/h1,3-5,7-10H,2,6H2;1,4-5H,2H3/b;5-4+
InChIKeyVILMUZDXAABTGO-RCKHEGBHSA-N
MW222.33 g/mol
LogP4.62
Rot. Bonds1

About cyclohexa-1,5-dien-1-ylbenzene;(E)-pent-3-en-1-yne

cyclohexa-1,5-dien-1-ylbenzene;(E)-pent-3-en-1-yne (PubChem CID 142034802) has the molecular formula C17H18 and a molecular weight of 222.33 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-ylbenzene;(E)-pent-3-en-1-yne.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-ylbenzene;(E)-pent-3-en-1-yne
PubChem CID142034802
Molecular FormulaC17H18
Molecular Weight222.33 g/mol
Exact Mass222.14
IUPAC Namecyclohexa-1,5-dien-1-ylbenzene;(E)-pent-3-en-1-yne
SMILESC#C/C=C/C.C1=CC(c2ccccc2)=CCC1
InChIInChI=1S/C12H12.C5H6/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-3-5-4-2/h1,3-5,7-10H,2,6H2;1,4-5H,2H3/b;5-4+
InChIKeyVILMUZDXAABTGO-RCKHEGBHSA-N
XLogP4.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

cyclohexa-1,5-dien-1-ylbenzene;methane
CID 156791104
2-phenylcycloocta-1,3,5-triene
CID 123254366
N-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-methyl-N-(4-phenylphenyl)aniline
CID 129111085
2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-(4-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 144569103
1-cyclohexa-1,5-dien-1-yl-4-[4-[1-(4-phenylphenyl)propyl]phenyl]benzene
CID 144527503
1-cyclohexa-1,5-dien-1-yl-3-(2-phenylphenyl)benzene
CID 145066213
2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-phenyl-1,3,5-triazine
CID 146207336
2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-(4-phenylphenyl)-1,3,5-triazine
CID 142451993
acetaldehyde;1-cyclohexa-1,5-dien-1-yl-4-methylbenzene;propane
CID 168915570
1-cyclohexa-1,5-dien-1-yl-2-methyl-3-phenylbenzene
CID 144787270
cyclohexa-1,5-dien-1-ylbenzene;9-(4-ethylphenyl)carbazole
CID 175264939
1-cyclohexa-1,5-dien-1-yl-2,3,4-triphenylbenzene
CID 174079697

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,5-dien-1-ylbenzene;(E)-pent-3-en-1-yne?
The IUPAC name of cyclohexa-1,5-dien-1-ylbenzene;(E)-pent-3-en-1-yne (CID 142034802) is cyclohexa-1,5-dien-1-ylbenzene;(E)-pent-3-en-1-yne.
What is the SMILES notation for cyclohexa-1,5-dien-1-ylbenzene;(E)-pent-3-en-1-yne?
The canonical SMILES for cyclohexa-1,5-dien-1-ylbenzene;(E)-pent-3-en-1-yne is C#C/C=C/C.C1=CC(c2ccccc2)=CCC1.
What is the InChIKey of cyclohexa-1,5-dien-1-ylbenzene;(E)-pent-3-en-1-yne?
The InChIKey is VILMUZDXAABTGO-RCKHEGBHSA-N. The full InChI is InChI=1S/C12H12.C5H6/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-3-5-4-2/h1,3-5,7-10H,2,6H2;1,4-5H,2H3/b;5-4+.
What are the key properties of cyclohexa-1,5-dien-1-ylbenzene;(E)-pent-3-en-1-yne?
cyclohexa-1,5-dien-1-ylbenzene;(E)-pent-3-en-1-yne has a molecular weight of 222.33 g/mol, XLogP of 4.62, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-dien-1-ylbenzene;(E)-pent-3-en-1-yne is sourced from PubChem (CID 142034802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).