2-tert-butyl-4-(4-chlorobut-1-ynyl)phenol

C14H17ClO — CID 170468279

IUPAC2-tert-butyl-4-(4-chlorobut-1-ynyl)phenol
SMILESCC(C)(C)c1cc(C#CCCCl)ccc1O
InChIInChI=1S/C14H17ClO/c1-14(2,3)12-10-11(6-4-5-9-15)7-8-13(12)16/h7-8,10,16H,5,9H2,1-3H3
InChIKeyJPTNJHMZYCBOEW-UHFFFAOYSA-N
MW236.74 g/mol
LogP3.67
Rot. Bonds1

About 2-tert-butyl-4-(4-chlorobut-1-ynyl)phenol

2-tert-butyl-4-(4-chlorobut-1-ynyl)phenol (PubChem CID 170468279) has the molecular formula C14H17ClO and a molecular weight of 236.74 g/mol. Its IUPAC name is 2-tert-butyl-4-(4-chlorobut-1-ynyl)phenol.

Molecular Properties

Compound Name2-tert-butyl-4-(4-chlorobut-1-ynyl)phenol
PubChem CID170468279
Molecular FormulaC14H17ClO
Molecular Weight236.74 g/mol
Exact Mass236.10
IUPAC Name2-tert-butyl-4-(4-chlorobut-1-ynyl)phenol
SMILESCC(C)(C)c1cc(C#CCCCl)ccc1O
InChIInChI=1S/C14H17ClO/c1-14(2,3)12-10-11(6-4-5-9-15)7-8-13(12)16/h7-8,10,16H,5,9H2,1-3H3
InChIKeyJPTNJHMZYCBOEW-UHFFFAOYSA-N
XLogP3.67
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.74
LogP ≤ 53.67
H-Bond Donors ≤ 51
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-tert-butyl-4-[4-(3-hydroxyprop-1-ynyl)phenyl]phenol
CID 155684013
4-[3-(3-tert-butyl-4-hydroxyphenyl)prop-1-ynyl]-2-hydroxybenzoic acid
CID 18357906
3-(4-chlorobut-1-ynyl)-5-methylphenol
CID 170467413
4-(4-chlorobut-1-ynyl)-2-methylaniline
CID 170467501
2-(4-chlorobut-1-ynyl)-6-methoxynaphthalene
CID 54995772
2-chloro-5-(4-chlorobut-1-ynyl)benzoic acid
CID 170467973
4-(4-chlorobut-1-ynyl)-2-ethylaniline
CID 170467779
methyl 2-chloro-5-(4-chlorobut-1-ynyl)benzoate
CID 170468240
4-(3-hydroxyprop-1-ynyl)benzene-1,2-diol
CID 169484709
2-tert-butyl-4-(4-chlorobut-1-enyl)phenol
CID 170499691
[4-(4-chlorobut-1-ynyl)phenyl]-trimethylsilane
CID 170467968
5-(4-chlorobut-1-ynyl)-2,3-difluorophenol
CID 170467694

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(4-chlorobut-1-ynyl)phenol?
The IUPAC name of 2-tert-butyl-4-(4-chlorobut-1-ynyl)phenol (CID 170468279) is 2-tert-butyl-4-(4-chlorobut-1-ynyl)phenol.
What is the SMILES notation for 2-tert-butyl-4-(4-chlorobut-1-ynyl)phenol?
The canonical SMILES for 2-tert-butyl-4-(4-chlorobut-1-ynyl)phenol is CC(C)(C)c1cc(C#CCCCl)ccc1O.
What is the InChIKey of 2-tert-butyl-4-(4-chlorobut-1-ynyl)phenol?
The InChIKey is JPTNJHMZYCBOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO/c1-14(2,3)12-10-11(6-4-5-9-15)7-8-13(12)16/h7-8,10,16H,5,9H2,1-3H3.
What are the key properties of 2-tert-butyl-4-(4-chlorobut-1-ynyl)phenol?
2-tert-butyl-4-(4-chlorobut-1-ynyl)phenol has a molecular weight of 236.74 g/mol, XLogP of 3.67, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(4-chlorobut-1-ynyl)phenol is sourced from PubChem (CID 170468279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).