1-chloro-3-(3-methylhex-4-yn-2-yl)benzene

C13H15Cl — CID 83924597

IUPAC1-chloro-3-(3-methylhex-4-yn-2-yl)benzene
SMILESCC#CC(C)C(C)c1cccc(Cl)c1
InChIInChI=1S/C13H15Cl/c1-4-6-10(2)11(3)12-7-5-8-13(14)9-12/h5,7-11H,1-3H3
InChIKeyVMHYIMXQALYNEZ-UHFFFAOYSA-N
MW206.72 g/mol
LogP4.10
Rot. Bonds2

About 1-chloro-3-(3-methylhex-4-yn-2-yl)benzene

1-chloro-3-(3-methylhex-4-yn-2-yl)benzene (PubChem CID 83924597) has the molecular formula C13H15Cl and a molecular weight of 206.72 g/mol. Its IUPAC name is 1-chloro-3-(3-methylhex-4-yn-2-yl)benzene.

Molecular Properties

Compound Name1-chloro-3-(3-methylhex-4-yn-2-yl)benzene
PubChem CID83924597
Molecular FormulaC13H15Cl
Molecular Weight206.72 g/mol
Exact Mass206.09
IUPAC Name1-chloro-3-(3-methylhex-4-yn-2-yl)benzene
SMILESCC#CC(C)C(C)c1cccc(Cl)c1
InChIInChI=1S/C13H15Cl/c1-4-6-10(2)11(3)12-7-5-8-13(14)9-12/h5,7-11H,1-3H3
InChIKeyVMHYIMXQALYNEZ-UHFFFAOYSA-N
XLogP4.10
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 ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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N-[(1R)-1-(3-chlorophenyl)ethyl]but-2-yn-1-amine
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1-chloro-3-[(2R,3S)-3-nitrobutan-2-yl]benzene
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(1R,2S)-2-amino-1-(3-chlorophenyl)propan-1-ol
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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(3-methylhex-4-yn-2-yl)benzene?
The IUPAC name of 1-chloro-3-(3-methylhex-4-yn-2-yl)benzene (CID 83924597) is 1-chloro-3-(3-methylhex-4-yn-2-yl)benzene.
What is the SMILES notation for 1-chloro-3-(3-methylhex-4-yn-2-yl)benzene?
The canonical SMILES for 1-chloro-3-(3-methylhex-4-yn-2-yl)benzene is CC#CC(C)C(C)c1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-(3-methylhex-4-yn-2-yl)benzene?
The InChIKey is VMHYIMXQALYNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl/c1-4-6-10(2)11(3)12-7-5-8-13(14)9-12/h5,7-11H,1-3H3.
What are the key properties of 1-chloro-3-(3-methylhex-4-yn-2-yl)benzene?
1-chloro-3-(3-methylhex-4-yn-2-yl)benzene has a molecular weight of 206.72 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(3-methylhex-4-yn-2-yl)benzene is sourced from PubChem (CID 83924597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).