3-(6-chlorohex-1-ynyl)cyclohexene

C12H17Cl — CID 24978411

IUPAC3-(6-chlorohex-1-ynyl)cyclohexene
SMILESClCCCCC#CC1C=CCCC1
InChIInChI=1S/C12H17Cl/c13-11-7-2-1-4-8-12-9-5-3-6-10-12/h5,9,12H,1-3,6-7,10-11H2
InChIKeyCRVUWPWBQATURQ-UHFFFAOYSA-N
MW196.72 g/mol
LogP3.76
Rot. Bonds3

About 3-(6-chlorohex-1-ynyl)cyclohexene

3-(6-chlorohex-1-ynyl)cyclohexene (PubChem CID 24978411) has the molecular formula C12H17Cl and a molecular weight of 196.72 g/mol. Its IUPAC name is 3-(6-chlorohex-1-ynyl)cyclohexene.

Molecular Properties

Compound Name3-(6-chlorohex-1-ynyl)cyclohexene
PubChem CID24978411
Molecular FormulaC12H17Cl
Molecular Weight196.72 g/mol
Exact Mass196.10
IUPAC Name3-(6-chlorohex-1-ynyl)cyclohexene
SMILESClCCCCC#CC1C=CCCC1
InChIInChI=1S/C12H17Cl/c13-11-7-2-1-4-8-12-9-5-3-6-10-12/h5,9,12H,1-3,6-7,10-11H2
InChIKeyCRVUWPWBQATURQ-UHFFFAOYSA-N
XLogP3.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.72
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(6-chlorohex-1-ynyl)cyclohexene?
The IUPAC name of 3-(6-chlorohex-1-ynyl)cyclohexene (CID 24978411) is 3-(6-chlorohex-1-ynyl)cyclohexene.
What is the SMILES notation for 3-(6-chlorohex-1-ynyl)cyclohexene?
The canonical SMILES for 3-(6-chlorohex-1-ynyl)cyclohexene is ClCCCCC#CC1C=CCCC1.
What is the InChIKey of 3-(6-chlorohex-1-ynyl)cyclohexene?
The InChIKey is CRVUWPWBQATURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl/c13-11-7-2-1-4-8-12-9-5-3-6-10-12/h5,9,12H,1-3,6-7,10-11H2.
What are the key properties of 3-(6-chlorohex-1-ynyl)cyclohexene?
3-(6-chlorohex-1-ynyl)cyclohexene has a molecular weight of 196.72 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chlorohex-1-ynyl)cyclohexene is sourced from PubChem (CID 24978411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).