4-methyl-1-phenylhex-1-yn-3-one

C13H14O — CID 130137135

IUPAC4-methyl-1-phenylhex-1-yn-3-one
SMILESCCC(C)C(=O)C#Cc1ccccc1
InChIInChI=1S/C13H14O/c1-3-11(2)13(14)10-9-12-7-5-4-6-8-12/h4-8,11H,3H2,1-2H3
InChIKeyQUZQJKNRRZQEHE-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.65
Rot. Bonds2

About 4-methyl-1-phenylhex-1-yn-3-one

4-methyl-1-phenylhex-1-yn-3-one (PubChem CID 130137135) has the molecular formula C13H14O and a molecular weight of 186.25 g/mol. Its IUPAC name is 4-methyl-1-phenylhex-1-yn-3-one.

Molecular Properties

Compound Name4-methyl-1-phenylhex-1-yn-3-one
PubChem CID130137135
Molecular FormulaC13H14O
Molecular Weight186.25 g/mol
Exact Mass186.10
IUPAC Name4-methyl-1-phenylhex-1-yn-3-one
SMILESCCC(C)C(=O)C#Cc1ccccc1
InChIInChI=1S/C13H14O/c1-3-11(2)13(14)10-9-12-7-5-4-6-8-12/h4-8,11H,3H2,1-2H3
InChIKeyQUZQJKNRRZQEHE-UHFFFAOYSA-N
XLogP2.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.65
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

4-hydroxy-1-phenylhept-1-yn-3-one
CID 130646354
2-methyl-N-[5-(2-phenylethynyl)-2-pyridinyl]butanamide
CID 151921364
N-ethylethanamine;2-methyl-N-[4-(2-phenylethynyl)phenyl]butanamide
CID 90884698
2-methyl-N-[3-[4-(2-phenylethynyl)phenoxy]propyl]butanamide
CID 22976427
1,7-diphenylhepta-1,6-diyne-3,5-dione
CID 118147501
4-methyl-2-(3-phenylprop-2-ynoylamino)pentanoic acid
CID 24694027
1-hydroxy-1-(4-methylphenyl)-4-phenylbut-3-yn-2-one
CID 10514818
N-(2-hydroxypropyl)-3-phenylprop-2-ynamide
CID 43501186
6-amino-1-phenylhept-1-yn-3-one
CID 130646180
palladium;bis(3-phenylprop-2-ynoic acid)
CID 139238294
2-methyl-3-(3-phenylprop-2-ynylsulfanyl)propanoic acid
CID 64916277
(4S)-4-methyl-6-phenylhex-5-yn-2-one
CID 138979864

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-phenylhex-1-yn-3-one?
The IUPAC name of 4-methyl-1-phenylhex-1-yn-3-one (CID 130137135) is 4-methyl-1-phenylhex-1-yn-3-one.
What is the SMILES notation for 4-methyl-1-phenylhex-1-yn-3-one?
The canonical SMILES for 4-methyl-1-phenylhex-1-yn-3-one is CCC(C)C(=O)C#Cc1ccccc1.
What is the InChIKey of 4-methyl-1-phenylhex-1-yn-3-one?
The InChIKey is QUZQJKNRRZQEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O/c1-3-11(2)13(14)10-9-12-7-5-4-6-8-12/h4-8,11H,3H2,1-2H3.
What are the key properties of 4-methyl-1-phenylhex-1-yn-3-one?
4-methyl-1-phenylhex-1-yn-3-one has a molecular weight of 186.25 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-phenylhex-1-yn-3-one is sourced from PubChem (CID 130137135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).