2-cyclohexa-1,3-dien-1-ylethylbenzene;ethane;hydroiodide

C16H23I — CID 142152565

IUPAC2-cyclohexa-1,3-dien-1-ylethylbenzene;ethane;hydroiodide
SMILESC1=CCCC(CCc2ccccc2)=C1.CC.I
InChIInChI=1S/C14H16.C2H6.HI/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;1-2;/h1-5,7-9H,6,10-12H2;1-2H3;1H
InChIKeyLXUFFABSFLEPGH-UHFFFAOYSA-N
MW342.26 g/mol
LogP5.54
Rot. Bonds3

About 2-cyclohexa-1,3-dien-1-ylethylbenzene;ethane;hydroiodide

2-cyclohexa-1,3-dien-1-ylethylbenzene;ethane;hydroiodide (PubChem CID 142152565) has the molecular formula C16H23I and a molecular weight of 342.26 g/mol. Its IUPAC name is 2-cyclohexa-1,3-dien-1-ylethylbenzene;ethane;hydroiodide.

Molecular Properties

Compound Name2-cyclohexa-1,3-dien-1-ylethylbenzene;ethane;hydroiodide
PubChem CID142152565
Molecular FormulaC16H23I
Molecular Weight342.26 g/mol
Exact Mass342.08
IUPAC Name2-cyclohexa-1,3-dien-1-ylethylbenzene;ethane;hydroiodide
SMILESC1=CCCC(CCc2ccccc2)=C1.CC.I
InChIInChI=1S/C14H16.C2H6.HI/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;1-2;/h1-5,7-9H,6,10-12H2;1-2H3;1H
InChIKeyLXUFFABSFLEPGH-UHFFFAOYSA-N
XLogP5.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.26
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 134899552
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CID 57211956
1-(4-methylpentyl)cyclohexa-1,3-diene
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benzene;2-phenylethylbenzene
CID 18982764
1-(3-cyclohexylprop-2-ynyl)cyclohexa-1,3-diene;ethylbenzene
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CID 123245873
1-cyclohexa-1,3-dien-1-yl-5-(4-piperidin-1-ylphenyl)pentan-3-one;ethane
CID 142354542
5-(2-cyclohexa-1,3-dien-1-ylethyl)cyclohexa-1,2,4-triene
CID 123964059
hafnium;2-phenylethylbenzene
CID 173109801
benzyl-di(cyclohexa-1,3-dien-1-yl)-sulfanylidene-λ5-phosphane
CID 143068600
2-methyl-4-(2-phenylethyl)-3H-pyrrole
CID 58034215

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,3-dien-1-ylethylbenzene;ethane;hydroiodide?
The IUPAC name of 2-cyclohexa-1,3-dien-1-ylethylbenzene;ethane;hydroiodide (CID 142152565) is 2-cyclohexa-1,3-dien-1-ylethylbenzene;ethane;hydroiodide.
What is the SMILES notation for 2-cyclohexa-1,3-dien-1-ylethylbenzene;ethane;hydroiodide?
The canonical SMILES for 2-cyclohexa-1,3-dien-1-ylethylbenzene;ethane;hydroiodide is C1=CCCC(CCc2ccccc2)=C1.CC.I.
What is the InChIKey of 2-cyclohexa-1,3-dien-1-ylethylbenzene;ethane;hydroiodide?
The InChIKey is LXUFFABSFLEPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16.C2H6.HI/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;1-2;/h1-5,7-9H,6,10-12H2;1-2H3;1H.
What are the key properties of 2-cyclohexa-1,3-dien-1-ylethylbenzene;ethane;hydroiodide?
2-cyclohexa-1,3-dien-1-ylethylbenzene;ethane;hydroiodide has a molecular weight of 342.26 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,3-dien-1-ylethylbenzene;ethane;hydroiodide is sourced from PubChem (CID 142152565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).