2-methyl-2-phenylhex-5-yn-3-one

C13H14O — CID 63084664

IUPAC2-methyl-2-phenylhex-5-yn-3-one
SMILESC#CCC(=O)C(C)(C)c1ccccc1
InChIInChI=1S/C13H14O/c1-4-8-12(14)13(2,3)11-9-6-5-7-10-11/h1,5-7,9-10H,8H2,2-3H3
InChIKeyUZSXMWYXWXBXTM-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.56
Rot. Bonds3

About 2-methyl-2-phenylhex-5-yn-3-one

2-methyl-2-phenylhex-5-yn-3-one (PubChem CID 63084664) has the molecular formula C13H14O and a molecular weight of 186.25 g/mol. Its IUPAC name is 2-methyl-2-phenylhex-5-yn-3-one.

Molecular Properties

Compound Name2-methyl-2-phenylhex-5-yn-3-one
PubChem CID63084664
Molecular FormulaC13H14O
Molecular Weight186.25 g/mol
Exact Mass186.10
IUPAC Name2-methyl-2-phenylhex-5-yn-3-one
SMILESC#CCC(=O)C(C)(C)c1ccccc1
InChIInChI=1S/C13H14O/c1-4-8-12(14)13(2,3)11-9-6-5-7-10-11/h1,5-7,9-10H,8H2,2-3H3
InChIKeyUZSXMWYXWXBXTM-UHFFFAOYSA-N
XLogP2.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.56
H-Bond Donors ≤ 50
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-methyl-2-phenylhex-5-yn-3-one?
The IUPAC name of 2-methyl-2-phenylhex-5-yn-3-one (CID 63084664) is 2-methyl-2-phenylhex-5-yn-3-one.
What is the SMILES notation for 2-methyl-2-phenylhex-5-yn-3-one?
The canonical SMILES for 2-methyl-2-phenylhex-5-yn-3-one is C#CCC(=O)C(C)(C)c1ccccc1.
What is the InChIKey of 2-methyl-2-phenylhex-5-yn-3-one?
The InChIKey is UZSXMWYXWXBXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O/c1-4-8-12(14)13(2,3)11-9-6-5-7-10-11/h1,5-7,9-10H,8H2,2-3H3.
What are the key properties of 2-methyl-2-phenylhex-5-yn-3-one?
2-methyl-2-phenylhex-5-yn-3-one has a molecular weight of 186.25 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-phenylhex-5-yn-3-one is sourced from PubChem (CID 63084664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).