3-chloro-1-(4,4-dimethylpent-2-ynyl)cyclohexene

C13H19Cl — CID 130478932

IUPAC3-chloro-1-(4,4-dimethylpent-2-ynyl)cyclohexene
SMILESCC(C)(C)C#CCC1=CC(Cl)CCC1
InChIInChI=1S/C13H19Cl/c1-13(2,3)9-5-7-11-6-4-8-12(14)10-11/h10,12H,4,6-8H2,1-3H3
InChIKeyKYLDQXBWXMZUJZ-UHFFFAOYSA-N
MW210.75 g/mol
LogP4.14
Rot. Bonds1

About 3-chloro-1-(4,4-dimethylpent-2-ynyl)cyclohexene

3-chloro-1-(4,4-dimethylpent-2-ynyl)cyclohexene (PubChem CID 130478932) has the molecular formula C13H19Cl and a molecular weight of 210.75 g/mol. Its IUPAC name is 3-chloro-1-(4,4-dimethylpent-2-ynyl)cyclohexene.

Molecular Properties

Compound Name3-chloro-1-(4,4-dimethylpent-2-ynyl)cyclohexene
PubChem CID130478932
Molecular FormulaC13H19Cl
Molecular Weight210.75 g/mol
Exact Mass210.12
IUPAC Name3-chloro-1-(4,4-dimethylpent-2-ynyl)cyclohexene
SMILESCC(C)(C)C#CCC1=CC(Cl)CCC1
InChIInChI=1S/C13H19Cl/c1-13(2,3)9-5-7-11-6-4-8-12(14)10-11/h10,12H,4,6-8H2,1-3H3
InChIKeyKYLDQXBWXMZUJZ-UHFFFAOYSA-N
XLogP4.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.75
LogP ≤ 54.14
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(4,4-dimethylpent-2-ynyl)cyclohexene?
The IUPAC name of 3-chloro-1-(4,4-dimethylpent-2-ynyl)cyclohexene (CID 130478932) is 3-chloro-1-(4,4-dimethylpent-2-ynyl)cyclohexene.
What is the SMILES notation for 3-chloro-1-(4,4-dimethylpent-2-ynyl)cyclohexene?
The canonical SMILES for 3-chloro-1-(4,4-dimethylpent-2-ynyl)cyclohexene is CC(C)(C)C#CCC1=CC(Cl)CCC1.
What is the InChIKey of 3-chloro-1-(4,4-dimethylpent-2-ynyl)cyclohexene?
The InChIKey is KYLDQXBWXMZUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl/c1-13(2,3)9-5-7-11-6-4-8-12(14)10-11/h10,12H,4,6-8H2,1-3H3.
What are the key properties of 3-chloro-1-(4,4-dimethylpent-2-ynyl)cyclohexene?
3-chloro-1-(4,4-dimethylpent-2-ynyl)cyclohexene has a molecular weight of 210.75 g/mol, XLogP of 4.14, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(4,4-dimethylpent-2-ynyl)cyclohexene is sourced from PubChem (CID 130478932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).