1-[2-(2-methylprop-1-enyl)phenyl]prop-2-yn-1-ol

C13H14O — CID 102255156

IUPAC1-[2-(2-methylprop-1-enyl)phenyl]prop-2-yn-1-ol
SMILESC#CC(O)c1ccccc1C=C(C)C
InChIInChI=1S/C13H14O/c1-4-13(14)12-8-6-5-7-11(12)9-10(2)3/h1,5-9,13-14H,2-3H3
InChIKeyJKLIGHQWGHVGNJ-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.78
Rot. Bonds2

About 1-[2-(2-methylprop-1-enyl)phenyl]prop-2-yn-1-ol

1-[2-(2-methylprop-1-enyl)phenyl]prop-2-yn-1-ol (PubChem CID 102255156) has the molecular formula C13H14O and a molecular weight of 186.25 g/mol. Its IUPAC name is 1-[2-(2-methylprop-1-enyl)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name1-[2-(2-methylprop-1-enyl)phenyl]prop-2-yn-1-ol
PubChem CID102255156
Molecular FormulaC13H14O
Molecular Weight186.25 g/mol
Exact Mass186.10
IUPAC Name1-[2-(2-methylprop-1-enyl)phenyl]prop-2-yn-1-ol
SMILESC#CC(O)c1ccccc1C=C(C)C
InChIInChI=1S/C13H14O/c1-4-13(14)12-8-6-5-7-11(12)9-10(2)3/h1,5-9,13-14H,2-3H3
InChIKeyJKLIGHQWGHVGNJ-UHFFFAOYSA-N
XLogP2.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.78
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 1-[2-(2-methylprop-1-enyl)phenyl]prop-2-yn-1-ol?
The IUPAC name of 1-[2-(2-methylprop-1-enyl)phenyl]prop-2-yn-1-ol (CID 102255156) is 1-[2-(2-methylprop-1-enyl)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 1-[2-(2-methylprop-1-enyl)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 1-[2-(2-methylprop-1-enyl)phenyl]prop-2-yn-1-ol is C#CC(O)c1ccccc1C=C(C)C.
What is the InChIKey of 1-[2-(2-methylprop-1-enyl)phenyl]prop-2-yn-1-ol?
The InChIKey is JKLIGHQWGHVGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O/c1-4-13(14)12-8-6-5-7-11(12)9-10(2)3/h1,5-9,13-14H,2-3H3.
What are the key properties of 1-[2-(2-methylprop-1-enyl)phenyl]prop-2-yn-1-ol?
1-[2-(2-methylprop-1-enyl)phenyl]prop-2-yn-1-ol has a molecular weight of 186.25 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylprop-1-enyl)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 102255156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).