2-(3-chloroprop-1-ynyl)-1-(3,3-dimethylbutoxy)-4-methylbenzene

C16H21ClO — CID 63418642

IUPAC2-(3-chloroprop-1-ynyl)-1-(3,3-dimethylbutoxy)-4-methylbenzene
SMILESCc1ccc(OCCC(C)(C)C)c(C#CCCl)c1
InChIInChI=1S/C16H21ClO/c1-13-7-8-15(14(12-13)6-5-10-17)18-11-9-16(2,3)4/h7-8,12H,9-11H2,1-4H3
InChIKeyGSDIPSUFDVLORI-UHFFFAOYSA-N
MW264.80 g/mol
LogP4.40
Rot. Bonds3

About 2-(3-chloroprop-1-ynyl)-1-(3,3-dimethylbutoxy)-4-methylbenzene

2-(3-chloroprop-1-ynyl)-1-(3,3-dimethylbutoxy)-4-methylbenzene (PubChem CID 63418642) has the molecular formula C16H21ClO and a molecular weight of 264.80 g/mol. Its IUPAC name is 2-(3-chloroprop-1-ynyl)-1-(3,3-dimethylbutoxy)-4-methylbenzene.

Molecular Properties

Compound Name2-(3-chloroprop-1-ynyl)-1-(3,3-dimethylbutoxy)-4-methylbenzene
PubChem CID63418642
Molecular FormulaC16H21ClO
Molecular Weight264.80 g/mol
Exact Mass264.13
IUPAC Name2-(3-chloroprop-1-ynyl)-1-(3,3-dimethylbutoxy)-4-methylbenzene
SMILESCc1ccc(OCCC(C)(C)C)c(C#CCCl)c1
InChIInChI=1S/C16H21ClO/c1-13-7-8-15(14(12-13)6-5-10-17)18-11-9-16(2,3)4/h7-8,12H,9-11H2,1-4H3
InChIKeyGSDIPSUFDVLORI-UHFFFAOYSA-N
XLogP4.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.80
LogP ≤ 54.40
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

1-(3-chloroprop-1-ynyl)-2-(3,3-dimethylbutoxy)benzene
CID 54958041
2-(3-chloroprop-1-ynyl)-1-(2-ethoxyethoxy)-4-methylbenzene
CID 55025075
2-(3-chloroprop-1-ynyl)-4-methyl-1-(2-phenylethoxy)benzene
CID 60801493
2-(3-chloroprop-1-ynyl)-1-(cyclopropylmethoxy)-4-methylbenzene
CID 60802185
2-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-4-methylbenzene
CID 103411422
2-(3-chloroprop-1-ynyl)-1-[(2,5-dimethylphenyl)methoxy]-4-methylbenzene
CID 63418732
2-(4-chlorobut-1-ynyl)-4-methyl-1-(4,4,4-trifluorobutoxy)benzene
CID 115517643
1-[2-[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]ethyl]pyridin-2-one
CID 82899383
2-(4-chlorobut-1-ynyl)-1-(4-methoxybutoxy)-4-methylbenzene
CID 104648761
3-[[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]methyl]-5-methylpyridine
CID 102878103
2-(4-chlorobut-1-ynyl)-1-hexoxy-4-methylbenzene
CID 54860599
2-(4-chlorobut-1-ynyl)-1-heptoxy-4-methylbenzene
CID 60800464

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroprop-1-ynyl)-1-(3,3-dimethylbutoxy)-4-methylbenzene?
The IUPAC name of 2-(3-chloroprop-1-ynyl)-1-(3,3-dimethylbutoxy)-4-methylbenzene (CID 63418642) is 2-(3-chloroprop-1-ynyl)-1-(3,3-dimethylbutoxy)-4-methylbenzene.
What is the SMILES notation for 2-(3-chloroprop-1-ynyl)-1-(3,3-dimethylbutoxy)-4-methylbenzene?
The canonical SMILES for 2-(3-chloroprop-1-ynyl)-1-(3,3-dimethylbutoxy)-4-methylbenzene is Cc1ccc(OCCC(C)(C)C)c(C#CCCl)c1.
What is the InChIKey of 2-(3-chloroprop-1-ynyl)-1-(3,3-dimethylbutoxy)-4-methylbenzene?
The InChIKey is GSDIPSUFDVLORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO/c1-13-7-8-15(14(12-13)6-5-10-17)18-11-9-16(2,3)4/h7-8,12H,9-11H2,1-4H3.
What are the key properties of 2-(3-chloroprop-1-ynyl)-1-(3,3-dimethylbutoxy)-4-methylbenzene?
2-(3-chloroprop-1-ynyl)-1-(3,3-dimethylbutoxy)-4-methylbenzene has a molecular weight of 264.80 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloroprop-1-ynyl)-1-(3,3-dimethylbutoxy)-4-methylbenzene is sourced from PubChem (CID 63418642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).