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

C13H14O — CID 14713493

IUPAC4-methyl-3-phenylhex-5-yn-2-one
SMILESC#CC(C)C(C(C)=O)c1ccccc1
InChIInChI=1S/C13H14O/c1-4-10(2)13(11(3)14)12-8-6-5-7-9-12/h1,5-10,13H,2-3H3
InChIKeyJOKVVGQNMHIVQC-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.63
Rot. Bonds3

About 4-methyl-3-phenylhex-5-yn-2-one

4-methyl-3-phenylhex-5-yn-2-one (PubChem CID 14713493) has the molecular formula C13H14O and a molecular weight of 186.25 g/mol. Its IUPAC name is 4-methyl-3-phenylhex-5-yn-2-one.

Molecular Properties

Compound Name4-methyl-3-phenylhex-5-yn-2-one
PubChem CID14713493
Molecular FormulaC13H14O
Molecular Weight186.25 g/mol
Exact Mass186.10
IUPAC Name4-methyl-3-phenylhex-5-yn-2-one
SMILESC#CC(C)C(C(C)=O)c1ccccc1
InChIInChI=1S/C13H14O/c1-4-10(2)13(11(3)14)12-8-6-5-7-9-12/h1,5-10,13H,2-3H3
InChIKeyJOKVVGQNMHIVQC-UHFFFAOYSA-N
XLogP2.63
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 ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3R)-4-methyl-3-phenylpentan-2-one
CID 7018943
(2S,3R,4R)-4-methyl-2-phenylhex-5-yn-3-ol
CID 56957625
bis(3-phenylbutan-2-one);2-phenylpropanoic acid
CID 143307414
methyl 3-methyl-4-oxo-2-phenylpentanoate
CID 101419627
5-methyl-4-phenylhept-1-yn-3-one
CID 114978498
(2R)-3-methyl-2-phenylbutanoic acid
CID 7290444
N-(1-phenylprop-2-ynyl)acetamide
CID 15014547
acetic acid;cumene
CID 172767405
ethane;N-hydroxy-3-methyl-5-oxo-4-phenylhexan-2-imine oxide
CID 91136473
(3R,4R)-3-methyl-4-phenylpentan-2-one
CID 13413213
(3S,4S)-3-methyl-4-phenylpentan-2-one
CID 13413211
N,N'-dimethyl-2,3-diphenylbutanediamide
CID 15634660

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-phenylhex-5-yn-2-one?
The IUPAC name of 4-methyl-3-phenylhex-5-yn-2-one (CID 14713493) is 4-methyl-3-phenylhex-5-yn-2-one.
What is the SMILES notation for 4-methyl-3-phenylhex-5-yn-2-one?
The canonical SMILES for 4-methyl-3-phenylhex-5-yn-2-one is C#CC(C)C(C(C)=O)c1ccccc1.
What is the InChIKey of 4-methyl-3-phenylhex-5-yn-2-one?
The InChIKey is JOKVVGQNMHIVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O/c1-4-10(2)13(11(3)14)12-8-6-5-7-9-12/h1,5-10,13H,2-3H3.
What are the key properties of 4-methyl-3-phenylhex-5-yn-2-one?
4-methyl-3-phenylhex-5-yn-2-one has a molecular weight of 186.25 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-phenylhex-5-yn-2-one is sourced from PubChem (CID 14713493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).