5-methyl-4-phenylhept-1-yn-3-one

C14H16O — CID 114978498

IUPAC5-methyl-4-phenylhept-1-yn-3-one
SMILESC#CC(=O)C(c1ccccc1)C(C)CC
InChIInChI=1S/C14H16O/c1-4-11(3)14(13(15)5-2)12-9-7-6-8-10-12/h2,6-11,14H,4H2,1,3H3
InChIKeyIXHMZNAXDAUFJX-UHFFFAOYSA-N
MW200.28 g/mol
LogP3.02
Rot. Bonds4

About 5-methyl-4-phenylhept-1-yn-3-one

5-methyl-4-phenylhept-1-yn-3-one (PubChem CID 114978498) has the molecular formula C14H16O and a molecular weight of 200.28 g/mol. Its IUPAC name is 5-methyl-4-phenylhept-1-yn-3-one.

Molecular Properties

Compound Name5-methyl-4-phenylhept-1-yn-3-one
PubChem CID114978498
Molecular FormulaC14H16O
Molecular Weight200.28 g/mol
Exact Mass200.12
IUPAC Name5-methyl-4-phenylhept-1-yn-3-one
SMILESC#CC(=O)C(c1ccccc1)C(C)CC
InChIInChI=1S/C14H16O/c1-4-11(3)14(13(15)5-2)12-9-7-6-8-10-12/h2,6-11,14H,4H2,1,3H3
InChIKeyIXHMZNAXDAUFJX-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': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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3,7-dimethyl-4-phenyldecan-5-one
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3-methyl-2-phenyl-1-(1H-pyrrol-2-yl)pentan-1-one
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2-[ethyl-(3-methyl-2-phenylpentanoyl)amino]acetic acid
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(3-methyl-2-phenylbutanoyl) 3-methyl-2-phenylbutaneperoxoate
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3-methyl-1-(oxolan-3-yl)-2-phenylpentan-1-one
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diethyl-methyl-[1-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium
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N-(2-aminobutyl)-3-methyl-2-phenylpentanamide
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CID 114302680

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-phenylhept-1-yn-3-one?
The IUPAC name of 5-methyl-4-phenylhept-1-yn-3-one (CID 114978498) is 5-methyl-4-phenylhept-1-yn-3-one.
What is the SMILES notation for 5-methyl-4-phenylhept-1-yn-3-one?
The canonical SMILES for 5-methyl-4-phenylhept-1-yn-3-one is C#CC(=O)C(c1ccccc1)C(C)CC.
What is the InChIKey of 5-methyl-4-phenylhept-1-yn-3-one?
The InChIKey is IXHMZNAXDAUFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O/c1-4-11(3)14(13(15)5-2)12-9-7-6-8-10-12/h2,6-11,14H,4H2,1,3H3.
What are the key properties of 5-methyl-4-phenylhept-1-yn-3-one?
5-methyl-4-phenylhept-1-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 5-methyl-4-phenylhept-1-yn-3-one is sourced from PubChem (CID 114978498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).