2-chloro-4-hex-4-yn-2-yl-1-methoxybenzene

C13H15ClO — CID 83928523

IUPAC2-chloro-4-hex-4-yn-2-yl-1-methoxybenzene
SMILESCC#CCC(C)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C13H15ClO/c1-4-5-6-10(2)11-7-8-13(15-3)12(14)9-11/h7-10H,6H2,1-3H3
InChIKeyKHZBHOSDPMXLPW-UHFFFAOYSA-N
MW222.71 g/mol
LogP3.87
Rot. Bonds3

About 2-chloro-4-hex-4-yn-2-yl-1-methoxybenzene

2-chloro-4-hex-4-yn-2-yl-1-methoxybenzene (PubChem CID 83928523) has the molecular formula C13H15ClO and a molecular weight of 222.71 g/mol. Its IUPAC name is 2-chloro-4-hex-4-yn-2-yl-1-methoxybenzene.

Molecular Properties

Compound Name2-chloro-4-hex-4-yn-2-yl-1-methoxybenzene
PubChem CID83928523
Molecular FormulaC13H15ClO
Molecular Weight222.71 g/mol
Exact Mass222.08
IUPAC Name2-chloro-4-hex-4-yn-2-yl-1-methoxybenzene
SMILESCC#CCC(C)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C13H15ClO/c1-4-5-6-10(2)11-7-8-13(15-3)12(14)9-11/h7-10H,6H2,1-3H3
InChIKeyKHZBHOSDPMXLPW-UHFFFAOYSA-N
XLogP3.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.71
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-chloro-4-methoxyphenyl)ethyl]but-2-yn-1-amine
CID 115865739
1-ethoxy-4-hex-4-yn-2-yl-2-methoxybenzene
CID 83938363
2-(3-chloro-4-methoxyphenyl)propan-1-amine
CID 14579475
1-chloro-5-hex-4-yn-2-yl-4-methoxy-2-methylbenzene
CID 83937512
2-bromo-1-ethoxy-4-hex-4-yn-2-ylbenzene
CID 83926220
1-chloro-4-hex-4-yn-2-ylbenzene
CID 83931166
1-(3-chloro-4-methoxyphenyl)ethylazanium chloride
CID 10560966
N-chloro-1-(3-chloro-4-methoxyphenyl)ethanamine
CID 123395462
(1R,2S)-1-(3-chloro-4-methoxyphenyl)propane-1,2-diol
CID 10353281
N-[1-(3-chloro-4-methoxyphenyl)ethyl]-2-methylpropan-1-amine
CID 115623649
1-(3-chloro-4-methoxyphenyl)-5-methylheptan-1-ol
CID 167489214
(2R)-2-amino-2-(3-chloro-4-methoxyphenyl)ethanol
CID 42579768

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-hex-4-yn-2-yl-1-methoxybenzene?
The IUPAC name of 2-chloro-4-hex-4-yn-2-yl-1-methoxybenzene (CID 83928523) is 2-chloro-4-hex-4-yn-2-yl-1-methoxybenzene.
What is the SMILES notation for 2-chloro-4-hex-4-yn-2-yl-1-methoxybenzene?
The canonical SMILES for 2-chloro-4-hex-4-yn-2-yl-1-methoxybenzene is CC#CCC(C)c1ccc(OC)c(Cl)c1.
What is the InChIKey of 2-chloro-4-hex-4-yn-2-yl-1-methoxybenzene?
The InChIKey is KHZBHOSDPMXLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO/c1-4-5-6-10(2)11-7-8-13(15-3)12(14)9-11/h7-10H,6H2,1-3H3.
What are the key properties of 2-chloro-4-hex-4-yn-2-yl-1-methoxybenzene?
2-chloro-4-hex-4-yn-2-yl-1-methoxybenzene has a molecular weight of 222.71 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-hex-4-yn-2-yl-1-methoxybenzene is sourced from PubChem (CID 83928523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).