2-methyl-5-phenylhept-6-yn-3-one

C14H16O — CID 15912193

IUPAC2-methyl-5-phenylhept-6-yn-3-one
SMILESC#CC(CC(=O)C(C)C)c1ccccc1
InChIInChI=1S/C14H16O/c1-4-12(10-14(15)11(2)3)13-8-6-5-7-9-13/h1,5-9,11-12H,10H2,2-3H3
InChIKeyAAEMWWDBTWKJIJ-UHFFFAOYSA-N
MW200.28 g/mol
LogP3.02
Rot. Bonds4

About 2-methyl-5-phenylhept-6-yn-3-one

2-methyl-5-phenylhept-6-yn-3-one (PubChem CID 15912193) has the molecular formula C14H16O and a molecular weight of 200.28 g/mol. Its IUPAC name is 2-methyl-5-phenylhept-6-yn-3-one.

Molecular Properties

Compound Name2-methyl-5-phenylhept-6-yn-3-one
PubChem CID15912193
Molecular FormulaC14H16O
Molecular Weight200.28 g/mol
Exact Mass200.12
IUPAC Name2-methyl-5-phenylhept-6-yn-3-one
SMILESC#CC(CC(=O)C(C)C)c1ccccc1
InChIInChI=1S/C14H16O/c1-4-12(10-14(15)11(2)3)13-8-6-5-7-9-13/h1,5-9,11-12H,10H2,2-3H3
InChIKeyAAEMWWDBTWKJIJ-UHFFFAOYSA-N
XLogP3.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 53.02
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

(1R)-1-amino-4-methyl-1-phenylpentan-3-one
CID 58688874
(3S)-1-(4-fluorophenyl)-3-phenylpent-4-yn-1-one
CID 11982832
(1S)-4-methyl-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-3-one
CID 102279434
2-phenyl-N-prop-2-ynylpropanamide
CID 104916558
(2R,3R)-2-ethyl-1,3-diphenylpent-4-yn-1-one
CID 122219287
(4R)-4-(4-chlorophenyl)hex-5-yn-2-one
CID 134861874
2-benzyl-3-phenylpent-4-ynoic acid
CID 22215055
2,3-dimethyl-4-oxo-6-phenylheptanoic acid
CID 79414107
4-methyl-3-phenylhex-5-yn-2-one
CID 14713493
1-bromoprop-2-ynylbenzene
CID 14359223
(1S)-1-(3-methoxyphenyl)-4-methyl-1-phenylpentan-3-one
CID 24826621
(4R)-1,1-difluoro-4,6-diphenylhex-5-yn-2-one
CID 134949108

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-phenylhept-6-yn-3-one?
The IUPAC name of 2-methyl-5-phenylhept-6-yn-3-one (CID 15912193) is 2-methyl-5-phenylhept-6-yn-3-one.
What is the SMILES notation for 2-methyl-5-phenylhept-6-yn-3-one?
The canonical SMILES for 2-methyl-5-phenylhept-6-yn-3-one is C#CC(CC(=O)C(C)C)c1ccccc1.
What is the InChIKey of 2-methyl-5-phenylhept-6-yn-3-one?
The InChIKey is AAEMWWDBTWKJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O/c1-4-12(10-14(15)11(2)3)13-8-6-5-7-9-13/h1,5-9,11-12H,10H2,2-3H3.
What are the key properties of 2-methyl-5-phenylhept-6-yn-3-one?
2-methyl-5-phenylhept-6-yn-3-one has a molecular weight of 200.28 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-phenylhept-6-yn-3-one is sourced from PubChem (CID 15912193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).