4-chloro-2-methyl-1-(2-methylbut-3-yn-2-yloxy)benzene

C12H13ClO — CID 126727889

IUPAC4-chloro-2-methyl-1-(2-methylbut-3-yn-2-yloxy)benzene
SMILESC#CC(C)(C)Oc1ccc(Cl)cc1C
InChIInChI=1S/C12H13ClO/c1-5-12(3,4)14-11-7-6-10(13)8-9(11)2/h1,6-8H,2-4H3
InChIKeyLJFNHCULJWOANI-UHFFFAOYSA-N
MW208.69 g/mol
LogP3.44
Rot. Bonds2

About 4-chloro-2-methyl-1-(2-methylbut-3-yn-2-yloxy)benzene

4-chloro-2-methyl-1-(2-methylbut-3-yn-2-yloxy)benzene (PubChem CID 126727889) has the molecular formula C12H13ClO and a molecular weight of 208.69 g/mol. Its IUPAC name is 4-chloro-2-methyl-1-(2-methylbut-3-yn-2-yloxy)benzene.

Molecular Properties

Compound Name4-chloro-2-methyl-1-(2-methylbut-3-yn-2-yloxy)benzene
PubChem CID126727889
Molecular FormulaC12H13ClO
Molecular Weight208.69 g/mol
Exact Mass208.07
IUPAC Name4-chloro-2-methyl-1-(2-methylbut-3-yn-2-yloxy)benzene
SMILESC#CC(C)(C)Oc1ccc(Cl)cc1C
InChIInChI=1S/C12H13ClO/c1-5-12(3,4)14-11-7-6-10(13)8-9(11)2/h1,6-8H,2-4H3
InChIKeyLJFNHCULJWOANI-UHFFFAOYSA-N
XLogP3.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.69
LogP ≤ 53.44
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

4-chloro-2-methyl-1-(trifluoromethoxy)benzene;ethane
CID 143548597
1-(1-bromo-2-methylpropan-2-yl)oxy-4-chloro-2-methylbenzene
CID 82093771
2,2-bis(4-chloro-2-methylphenoxy)propanedioic acid
CID 154145035
2-hydroxyethyl 2,2-bis(4-chloro-2-methylphenoxy)propanoate
CID 175136143
4-chloro-1-(4-chlorobutoxy)-2-methylbenzene
CID 12928638
5-(4-chloro-2-methylphenoxy)-2,2-dimethylpentan-1-amine
CID 65255914
4,6-dichloro-2-[(4-chloro-2-methylphenoxy)methyl]pyrimidine
CID 82169650
4-chloro-1-ethynyl-2-methylbenzene
CID 53426515
4-chloro-2-methyl-1-(2-methylphenoxy)benzene
CID 62706685
1-[3-(4-chloro-2-methylphenoxy)propoxy]-2-methylpropan-2-amine
CID 82354110
5-tert-butyl-3-[(4-chloro-2-methylphenoxy)methyl]-1,2,4-oxadiazole
CID 78878847
5-chloro-N-[(5-chloro-2-prop-2-ynoxyphenyl)methyl]-2-methylaniline
CID 126123859

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-1-(2-methylbut-3-yn-2-yloxy)benzene?
The IUPAC name of 4-chloro-2-methyl-1-(2-methylbut-3-yn-2-yloxy)benzene (CID 126727889) is 4-chloro-2-methyl-1-(2-methylbut-3-yn-2-yloxy)benzene.
What is the SMILES notation for 4-chloro-2-methyl-1-(2-methylbut-3-yn-2-yloxy)benzene?
The canonical SMILES for 4-chloro-2-methyl-1-(2-methylbut-3-yn-2-yloxy)benzene is C#CC(C)(C)Oc1ccc(Cl)cc1C.
What is the InChIKey of 4-chloro-2-methyl-1-(2-methylbut-3-yn-2-yloxy)benzene?
The InChIKey is LJFNHCULJWOANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO/c1-5-12(3,4)14-11-7-6-10(13)8-9(11)2/h1,6-8H,2-4H3.
What are the key properties of 4-chloro-2-methyl-1-(2-methylbut-3-yn-2-yloxy)benzene?
4-chloro-2-methyl-1-(2-methylbut-3-yn-2-yloxy)benzene has a molecular weight of 208.69 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-1-(2-methylbut-3-yn-2-yloxy)benzene is sourced from PubChem (CID 126727889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).