(2-chloro-5,5-dimethylhex-3-ynyl)selanylbenzene

C14H17ClSe — CID 23267193

IUPAC(2-chloro-5,5-dimethylhex-3-ynyl)selanylbenzene
SMILESCC(C)(C)C#CC(Cl)C[Se]c1ccccc1
InChIInChI=1S/C14H17ClSe/c1-14(2,3)10-9-12(15)11-16-13-7-5-4-6-8-13/h4-8,12H,11H2,1-3H3
InChIKeyMSXQFKJFOUPKKH-UHFFFAOYSA-N
MW299.70 g/mol
LogP3.09
Rot. Bonds3

About (2-chloro-5,5-dimethylhex-3-ynyl)selanylbenzene

(2-chloro-5,5-dimethylhex-3-ynyl)selanylbenzene (PubChem CID 23267193) has the molecular formula C14H17ClSe and a molecular weight of 299.70 g/mol. Its IUPAC name is (2-chloro-5,5-dimethylhex-3-ynyl)selanylbenzene.

Molecular Properties

Compound Name(2-chloro-5,5-dimethylhex-3-ynyl)selanylbenzene
PubChem CID23267193
Molecular FormulaC14H17ClSe
Molecular Weight299.70 g/mol
Exact Mass300.02
IUPAC Name(2-chloro-5,5-dimethylhex-3-ynyl)selanylbenzene
SMILESCC(C)(C)C#CC(Cl)C[Se]c1ccccc1
InChIInChI=1S/C14H17ClSe/c1-14(2,3)10-9-12(15)11-16-13-7-5-4-6-8-13/h4-8,12H,11H2,1-3H3
InChIKeyMSXQFKJFOUPKKH-UHFFFAOYSA-N
XLogP3.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.70
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropylselanylbenzene
CID 12544088
(1R)-1-(4-tert-butylphenyl)-2-phenylselanylethanol
CID 168868530
(2S)-3-methyl-1-phenylselanylbutan-2-amine
CID 11572279
1,1,1-trifluoro-3-phenylselanylpropan-2-ol
CID 134993277
[2-[(2-methylpropan-2-yl)oxy]-2-prop-2-enoxyethyl]selanylbenzene
CID 10519236
4-methyl-5-phenylselanylpentan-2-one
CID 87872805
(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-phenylselanylpropan-2-ol
CID 11305910
[(3S)-3-ethenyl-6,6-dimethylhept-4-ynyl]benzene
CID 135061212
3,3-dimethyl-1-phenylselanylbutan-2-one
CID 11357271
(E)-6,6-dimethyl-1-phenylhept-1-en-4-yn-3-ol
CID 102383494
4-methyl-5-phenylselanylpentanoic acid
CID 23379011
(4S)-4-methyl-5-phenylselanylpentanoic acid
CID 59962587

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5,5-dimethylhex-3-ynyl)selanylbenzene?
The IUPAC name of (2-chloro-5,5-dimethylhex-3-ynyl)selanylbenzene (CID 23267193) is (2-chloro-5,5-dimethylhex-3-ynyl)selanylbenzene.
What is the SMILES notation for (2-chloro-5,5-dimethylhex-3-ynyl)selanylbenzene?
The canonical SMILES for (2-chloro-5,5-dimethylhex-3-ynyl)selanylbenzene is CC(C)(C)C#CC(Cl)C[Se]c1ccccc1.
What is the InChIKey of (2-chloro-5,5-dimethylhex-3-ynyl)selanylbenzene?
The InChIKey is MSXQFKJFOUPKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClSe/c1-14(2,3)10-9-12(15)11-16-13-7-5-4-6-8-13/h4-8,12H,11H2,1-3H3.
What are the key properties of (2-chloro-5,5-dimethylhex-3-ynyl)selanylbenzene?
(2-chloro-5,5-dimethylhex-3-ynyl)selanylbenzene has a molecular weight of 299.70 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5,5-dimethylhex-3-ynyl)selanylbenzene is sourced from PubChem (CID 23267193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).