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

C11H11ClO — CID 13222886

IUPAC1-chloro-4-(2-methylbut-3-yn-2-yloxy)benzene
SMILESC#CC(C)(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C11H11ClO/c1-4-11(2,3)13-10-7-5-9(12)6-8-10/h1,5-8H,2-3H3
InChIKeyRWWTUBBNPGLTKY-UHFFFAOYSA-N
MW194.66 g/mol
LogP3.13
Rot. Bonds2

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

1-chloro-4-(2-methylbut-3-yn-2-yloxy)benzene (PubChem CID 13222886) has the molecular formula C11H11ClO and a molecular weight of 194.66 g/mol. Its IUPAC name is 1-chloro-4-(2-methylbut-3-yn-2-yloxy)benzene.

Molecular Properties

Compound Name1-chloro-4-(2-methylbut-3-yn-2-yloxy)benzene
PubChem CID13222886
Molecular FormulaC11H11ClO
Molecular Weight194.66 g/mol
Exact Mass194.05
IUPAC Name1-chloro-4-(2-methylbut-3-yn-2-yloxy)benzene
SMILESC#CC(C)(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C11H11ClO/c1-4-11(2,3)13-10-7-5-9(12)6-8-10/h1,5-8H,2-3H3
InChIKeyRWWTUBBNPGLTKY-UHFFFAOYSA-N
XLogP3.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.66
LogP ≤ 53.13
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

1-methoxy-4-(2-methylbut-3-yn-2-yloxy)benzene
CID 11830222
4-(2-methylbut-3-yn-2-yloxy)benzaldehyde
CID 11137874
4-chloro-2-methyl-1-(2-methylbut-3-yn-2-yloxy)benzene
CID 126727889
2-fluoro-4-(2-methylbut-3-yn-2-yloxy)benzonitrile
CID 18783109
2-(4-chlorophenoxy)-2-methylpropanoate
CID 6918953
CID 131878857
CID 131878857
[2-[4-(4-chlorophenoxy)phenoxy]-2-methylpropyl] methanesulfonate
CID 21318104
3-bromo-3-(4-chlorophenoxy)butan-1-ol
CID 22751453
[2-(4-chlorophenoxy)-2-methylpropyl] sulfamate
CID 19733457
S-sulfanyl 2-(4-chlorophenoxy)-2-methylpropanethioate
CID 123279621
4-(4-chlorophenoxy)-4-methylpent-1-en-3-one
CID 54141191
1-(4-chlorophenoxy)-N,2,2-trimethylpropan-1-amine
CID 139899883

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(2-methylbut-3-yn-2-yloxy)benzene?
The IUPAC name of 1-chloro-4-(2-methylbut-3-yn-2-yloxy)benzene (CID 13222886) is 1-chloro-4-(2-methylbut-3-yn-2-yloxy)benzene.
What is the SMILES notation for 1-chloro-4-(2-methylbut-3-yn-2-yloxy)benzene?
The canonical SMILES for 1-chloro-4-(2-methylbut-3-yn-2-yloxy)benzene is C#CC(C)(C)Oc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(2-methylbut-3-yn-2-yloxy)benzene?
The InChIKey is RWWTUBBNPGLTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO/c1-4-11(2,3)13-10-7-5-9(12)6-8-10/h1,5-8H,2-3H3.
What are the key properties of 1-chloro-4-(2-methylbut-3-yn-2-yloxy)benzene?
1-chloro-4-(2-methylbut-3-yn-2-yloxy)benzene has a molecular weight of 194.66 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(2-methylbut-3-yn-2-yloxy)benzene is sourced from PubChem (CID 13222886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).