4-(2,5-dichlorophenyl)-2-methylbut-3-yn-2-ol

C11H10Cl2O — CID 23006409

IUPAC4-(2,5-dichlorophenyl)-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C11H10Cl2O/c1-11(2,14)6-5-8-7-9(12)3-4-10(8)13/h3-4,7,14H,1-2H3
InChIKeyANUFBLOXBCULDJ-UHFFFAOYSA-N
MW229.11 g/mol
LogP3.12
Rot. Bonds

About 4-(2,5-dichlorophenyl)-2-methylbut-3-yn-2-ol

4-(2,5-dichlorophenyl)-2-methylbut-3-yn-2-ol (PubChem CID 23006409) has the molecular formula C11H10Cl2O and a molecular weight of 229.11 g/mol. Its IUPAC name is 4-(2,5-dichlorophenyl)-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-(2,5-dichlorophenyl)-2-methylbut-3-yn-2-ol
PubChem CID23006409
Molecular FormulaC11H10Cl2O
Molecular Weight229.11 g/mol
Exact Mass228.01
IUPAC Name4-(2,5-dichlorophenyl)-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C11H10Cl2O/c1-11(2,14)6-5-8-7-9(12)3-4-10(8)13/h3-4,7,14H,1-2H3
InChIKeyANUFBLOXBCULDJ-UHFFFAOYSA-N
XLogP3.12
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.11
LogP ≤ 53.12
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 4-(2,5-dichlorophenyl)-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-(2,5-dichlorophenyl)-2-methylbut-3-yn-2-ol (CID 23006409) is 4-(2,5-dichlorophenyl)-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-(2,5-dichlorophenyl)-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-(2,5-dichlorophenyl)-2-methylbut-3-yn-2-ol is CC(C)(O)C#Cc1cc(Cl)ccc1Cl.
What is the InChIKey of 4-(2,5-dichlorophenyl)-2-methylbut-3-yn-2-ol?
The InChIKey is ANUFBLOXBCULDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2O/c1-11(2,14)6-5-8-7-9(12)3-4-10(8)13/h3-4,7,14H,1-2H3.
What are the key properties of 4-(2,5-dichlorophenyl)-2-methylbut-3-yn-2-ol?
4-(2,5-dichlorophenyl)-2-methylbut-3-yn-2-ol has a molecular weight of 229.11 g/mol, XLogP of 3.12, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dichlorophenyl)-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 23006409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).