1-chloro-2-(2-methylhex-3-ynyl)benzene

C13H15Cl — CID 83924237

IUPAC1-chloro-2-(2-methylhex-3-ynyl)benzene
SMILESCCC#CC(C)Cc1ccccc1Cl
InChIInChI=1S/C13H15Cl/c1-3-4-7-11(2)10-12-8-5-6-9-13(12)14/h5-6,8-9,11H,3,10H2,1-2H3
InChIKeyDOCXJJADMFZDTA-UHFFFAOYSA-N
MW206.72 g/mol
LogP3.93
Rot. Bonds2

About 1-chloro-2-(2-methylhex-3-ynyl)benzene

1-chloro-2-(2-methylhex-3-ynyl)benzene (PubChem CID 83924237) has the molecular formula C13H15Cl and a molecular weight of 206.72 g/mol. Its IUPAC name is 1-chloro-2-(2-methylhex-3-ynyl)benzene.

Molecular Properties

Compound Name1-chloro-2-(2-methylhex-3-ynyl)benzene
PubChem CID83924237
Molecular FormulaC13H15Cl
Molecular Weight206.72 g/mol
Exact Mass206.09
IUPAC Name1-chloro-2-(2-methylhex-3-ynyl)benzene
SMILESCCC#CC(C)Cc1ccccc1Cl
InChIInChI=1S/C13H15Cl/c1-3-4-7-11(2)10-12-8-5-6-9-13(12)14/h5-6,8-9,11H,3,10H2,1-2H3
InChIKeyDOCXJJADMFZDTA-UHFFFAOYSA-N
XLogP3.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.72
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(2-methylhex-3-ynyl)benzene?
The IUPAC name of 1-chloro-2-(2-methylhex-3-ynyl)benzene (CID 83924237) is 1-chloro-2-(2-methylhex-3-ynyl)benzene.
What is the SMILES notation for 1-chloro-2-(2-methylhex-3-ynyl)benzene?
The canonical SMILES for 1-chloro-2-(2-methylhex-3-ynyl)benzene is CCC#CC(C)Cc1ccccc1Cl.
What is the InChIKey of 1-chloro-2-(2-methylhex-3-ynyl)benzene?
The InChIKey is DOCXJJADMFZDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl/c1-3-4-7-11(2)10-12-8-5-6-9-13(12)14/h5-6,8-9,11H,3,10H2,1-2H3.
What are the key properties of 1-chloro-2-(2-methylhex-3-ynyl)benzene?
1-chloro-2-(2-methylhex-3-ynyl)benzene has a molecular weight of 206.72 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(2-methylhex-3-ynyl)benzene is sourced from PubChem (CID 83924237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).