but-3-enylbenzene;3-chlorocyclohexene

C16H21Cl — CID 144775222

IUPACbut-3-enylbenzene;3-chlorocyclohexene
SMILESC=CCCc1ccccc1.ClC1C=CCCC1
InChIInChI=1S/C10H12.C6H9Cl/c1-2-3-7-10-8-5-4-6-9-10;7-6-4-2-1-3-5-6/h2,4-6,8-9H,1,3,7H2;2,4,6H,1,3,5H2
InChIKeyAARITKRVEFONSE-UHFFFAOYSA-N
MW248.80 g/mol
LogP5.14
Rot. Bonds3

About but-3-enylbenzene;3-chlorocyclohexene

but-3-enylbenzene;3-chlorocyclohexene (PubChem CID 144775222) has the molecular formula C16H21Cl and a molecular weight of 248.80 g/mol. Its IUPAC name is but-3-enylbenzene;3-chlorocyclohexene.

Molecular Properties

Compound Namebut-3-enylbenzene;3-chlorocyclohexene
PubChem CID144775222
Molecular FormulaC16H21Cl
Molecular Weight248.80 g/mol
Exact Mass248.13
IUPAC Namebut-3-enylbenzene;3-chlorocyclohexene
SMILESC=CCCc1ccccc1.ClC1C=CCCC1
InChIInChI=1S/C10H12.C6H9Cl/c1-2-3-7-10-8-5-4-6-9-10;7-6-4-2-1-3-5-6/h2,4-6,8-9H,1,3,7H2;2,4,6H,1,3,5H2
InChIKeyAARITKRVEFONSE-UHFFFAOYSA-N
XLogP5.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.80
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

but-3-enylbenzene;silver
CID 174999453
1,1'-biphenyl;3-chlorocyclopentene
CID 162026727
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CID 11063430
2-(4-pent-4-enylcyclohexyl)ethylbenzene
CID 56624486
but-3-enylbenzene;penta-1,4-diene;1,4-xylene
CID 145097362
(3R)-3-(2-phenylethyl)cycloheptene
CID 102587437
(1R)-1-[(1S)-cyclohex-2-en-1-yl]-3-phenylpropan-1-ol
CID 101047388
cyclohex-2-en-1-ylsulfanylmethylbenzene
CID 13380558
hept-6-enylbenzene
CID 15608161
2-(3-chlorocyclohexen-1-yl)ethylbenzene
CID 65177340
(3-but-3-enylphenyl)methyl-chloro-triphenyl-λ5-phosphane
CID 140777358
1-cyclohex-2-en-1-yloxy-2-ethenylbenzene
CID 15274159

Frequently Asked Questions

What is the IUPAC name of but-3-enylbenzene;3-chlorocyclohexene?
The IUPAC name of but-3-enylbenzene;3-chlorocyclohexene (CID 144775222) is but-3-enylbenzene;3-chlorocyclohexene.
What is the SMILES notation for but-3-enylbenzene;3-chlorocyclohexene?
The canonical SMILES for but-3-enylbenzene;3-chlorocyclohexene is C=CCCc1ccccc1.ClC1C=CCCC1.
What is the InChIKey of but-3-enylbenzene;3-chlorocyclohexene?
The InChIKey is AARITKRVEFONSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12.C6H9Cl/c1-2-3-7-10-8-5-4-6-9-10;7-6-4-2-1-3-5-6/h2,4-6,8-9H,1,3,7H2;2,4,6H,1,3,5H2.
What are the key properties of but-3-enylbenzene;3-chlorocyclohexene?
but-3-enylbenzene;3-chlorocyclohexene has a molecular weight of 248.80 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enylbenzene;3-chlorocyclohexene is sourced from PubChem (CID 144775222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).