1-(3-chloroprop-1-ynyl)-2-(3,3-dimethylbutoxy)benzene

C15H19ClO — CID 54958041

IUPAC1-(3-chloroprop-1-ynyl)-2-(3,3-dimethylbutoxy)benzene
SMILESCC(C)(C)CCOc1ccccc1C#CCCl
InChIInChI=1S/C15H19ClO/c1-15(2,3)10-12-17-14-9-5-4-7-13(14)8-6-11-16/h4-5,7,9H,10-12H2,1-3H3
InChIKeyQUNBPPLIFGVFDM-UHFFFAOYSA-N
MW250.77 g/mol
LogP4.09
Rot. Bonds3

About 1-(3-chloroprop-1-ynyl)-2-(3,3-dimethylbutoxy)benzene

1-(3-chloroprop-1-ynyl)-2-(3,3-dimethylbutoxy)benzene (PubChem CID 54958041) has the molecular formula C15H19ClO and a molecular weight of 250.77 g/mol. Its IUPAC name is 1-(3-chloroprop-1-ynyl)-2-(3,3-dimethylbutoxy)benzene.

Molecular Properties

Compound Name1-(3-chloroprop-1-ynyl)-2-(3,3-dimethylbutoxy)benzene
PubChem CID54958041
Molecular FormulaC15H19ClO
Molecular Weight250.77 g/mol
Exact Mass250.11
IUPAC Name1-(3-chloroprop-1-ynyl)-2-(3,3-dimethylbutoxy)benzene
SMILESCC(C)(C)CCOc1ccccc1C#CCCl
InChIInChI=1S/C15H19ClO/c1-15(2,3)10-12-17-14-9-5-4-7-13(14)8-6-11-16/h4-5,7,9H,10-12H2,1-3H3
InChIKeyQUNBPPLIFGVFDM-UHFFFAOYSA-N
XLogP4.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.77
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloroprop-1-ynyl)-1-(3,3-dimethylbutoxy)-4-methylbenzene
CID 63418642
1-(3-chloroprop-1-ynyl)-2-(2-methylsulfonylethoxy)benzene
CID 54914523
4-[2-[2-(3-chloroprop-1-ynyl)phenoxy]ethyl]pyridine
CID 60891129
1-[2-[2-(3-chloroprop-1-ynyl)phenoxy]ethyl]piperidine
CID 60801318
5-[2-[2-(3-chloroprop-1-ynyl)phenoxy]ethyl]-1-methylpyrazole
CID 103012848
2-(3,3-difluorobutoxy)benzonitrile
CID 84678204
2-[[2-(3-chloroprop-1-ynyl)phenoxy]methyl]-1,3-difluorobenzene
CID 114932781
1-bromo-2-(3,3-dimethylbutoxy)benzene
CID 63530273
2-(2-tert-butylsulfonylethoxy)-1-(3-chloroprop-1-ynyl)-4-fluorobenzene
CID 106728247
3-[[2-(3-chloroprop-1-ynyl)phenoxy]methyl]oxolane
CID 54977448
1-chloro-2-(chloromethyl)-3-(3,3-dimethylbutoxy)benzene
CID 114320774
1-(3,3-dimethylbutoxy)-2-nitrobenzene
CID 112827923

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroprop-1-ynyl)-2-(3,3-dimethylbutoxy)benzene?
The IUPAC name of 1-(3-chloroprop-1-ynyl)-2-(3,3-dimethylbutoxy)benzene (CID 54958041) is 1-(3-chloroprop-1-ynyl)-2-(3,3-dimethylbutoxy)benzene.
What is the SMILES notation for 1-(3-chloroprop-1-ynyl)-2-(3,3-dimethylbutoxy)benzene?
The canonical SMILES for 1-(3-chloroprop-1-ynyl)-2-(3,3-dimethylbutoxy)benzene is CC(C)(C)CCOc1ccccc1C#CCCl.
What is the InChIKey of 1-(3-chloroprop-1-ynyl)-2-(3,3-dimethylbutoxy)benzene?
The InChIKey is QUNBPPLIFGVFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO/c1-15(2,3)10-12-17-14-9-5-4-7-13(14)8-6-11-16/h4-5,7,9H,10-12H2,1-3H3.
What are the key properties of 1-(3-chloroprop-1-ynyl)-2-(3,3-dimethylbutoxy)benzene?
1-(3-chloroprop-1-ynyl)-2-(3,3-dimethylbutoxy)benzene has a molecular weight of 250.77 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroprop-1-ynyl)-2-(3,3-dimethylbutoxy)benzene is sourced from PubChem (CID 54958041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).