2,4-dichloro-3-(2-methylbut-3-yn-2-yl)phenol

C11H10Cl2O — CID 173364579

IUPAC2,4-dichloro-3-(2-methylbut-3-yn-2-yl)phenol
SMILESC#CC(C)(C)c1c(Cl)ccc(O)c1Cl
InChIInChI=1S/C11H10Cl2O/c1-4-11(2,3)9-7(12)5-6-8(14)10(9)13/h1,5-6,14H,2-3H3
InChIKeyKQXKLCRGQQXVAU-UHFFFAOYSA-N
MW229.11 g/mol
LogP3.61
Rot. Bonds1

About 2,4-dichloro-3-(2-methylbut-3-yn-2-yl)phenol

2,4-dichloro-3-(2-methylbut-3-yn-2-yl)phenol (PubChem CID 173364579) has the molecular formula C11H10Cl2O and a molecular weight of 229.11 g/mol. Its IUPAC name is 2,4-dichloro-3-(2-methylbut-3-yn-2-yl)phenol.

Molecular Properties

Compound Name2,4-dichloro-3-(2-methylbut-3-yn-2-yl)phenol
PubChem CID173364579
Molecular FormulaC11H10Cl2O
Molecular Weight229.11 g/mol
Exact Mass228.01
IUPAC Name2,4-dichloro-3-(2-methylbut-3-yn-2-yl)phenol
SMILESC#CC(C)(C)c1c(Cl)ccc(O)c1Cl
InChIInChI=1S/C11H10Cl2O/c1-4-11(2,3)9-7(12)5-6-8(14)10(9)13/h1,5-6,14H,2-3H3
InChIKeyKQXKLCRGQQXVAU-UHFFFAOYSA-N
XLogP3.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.11
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-3-(2-methylbut-3-yn-2-yl)phenol?
The IUPAC name of 2,4-dichloro-3-(2-methylbut-3-yn-2-yl)phenol (CID 173364579) is 2,4-dichloro-3-(2-methylbut-3-yn-2-yl)phenol.
What is the SMILES notation for 2,4-dichloro-3-(2-methylbut-3-yn-2-yl)phenol?
The canonical SMILES for 2,4-dichloro-3-(2-methylbut-3-yn-2-yl)phenol is C#CC(C)(C)c1c(Cl)ccc(O)c1Cl.
What is the InChIKey of 2,4-dichloro-3-(2-methylbut-3-yn-2-yl)phenol?
The InChIKey is KQXKLCRGQQXVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2O/c1-4-11(2,3)9-7(12)5-6-8(14)10(9)13/h1,5-6,14H,2-3H3.
What are the key properties of 2,4-dichloro-3-(2-methylbut-3-yn-2-yl)phenol?
2,4-dichloro-3-(2-methylbut-3-yn-2-yl)phenol has a molecular weight of 229.11 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-3-(2-methylbut-3-yn-2-yl)phenol is sourced from PubChem (CID 173364579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).