1-(3-methylphenyl)hept-5-yn-2-one

C14H16O — CID 104803120

IUPAC1-(3-methylphenyl)hept-5-yn-2-one
SMILESCC#CCCC(=O)Cc1cccc(C)c1
InChIInChI=1S/C14H16O/c1-3-4-5-9-14(15)11-13-8-6-7-12(2)10-13/h6-8,10H,5,9,11H2,1-2H3
InChIKeyAICITGQPFWMUHY-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.91
Rot. Bonds4

About 1-(3-methylphenyl)hept-5-yn-2-one

1-(3-methylphenyl)hept-5-yn-2-one (PubChem CID 104803120) has the molecular formula C14H16O and a molecular weight of 200.28 g/mol. Its IUPAC name is 1-(3-methylphenyl)hept-5-yn-2-one.

Molecular Properties

Compound Name1-(3-methylphenyl)hept-5-yn-2-one
PubChem CID104803120
Molecular FormulaC14H16O
Molecular Weight200.28 g/mol
Exact Mass200.12
IUPAC Name1-(3-methylphenyl)hept-5-yn-2-one
SMILESCC#CCCC(=O)Cc1cccc(C)c1
InChIInChI=1S/C14H16O/c1-3-4-5-9-14(15)11-13-8-6-7-12(2)10-13/h6-8,10H,5,9,11H2,1-2H3
InChIKeyAICITGQPFWMUHY-UHFFFAOYSA-N
XLogP2.91
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 ≤ 52.91
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

1-(3,4-difluorophenyl)hept-5-yn-2-one
CID 115801681
1-(3-methylphenyl)-3-phenylpropan-2-one
CID 14882321
4-(2-methylphenyl)-1-(3-methylphenyl)butan-2-one
CID 55067851
5-amino-5-methyl-1-(3-methylphenyl)hexan-2-one
CID 116571386
N-(3-methylphenyl)hex-4-ynamide
CID 71177408
1-(3-methylphenyl)-4-phenoxybutan-2-one
CID 55023485
6-amino-5-methyl-1-(3-methylphenyl)hexan-2-one
CID 116607590
1-(4-bromophenyl)-3-(3-methylphenyl)propan-2-one
CID 60798384
4-(cyclopropylamino)-1-(3-methylphenyl)butan-2-one
CID 116559347
azanium 2-(3-methylphenyl)acetate
CID 141323779
4-amino-1-(3-methylphenyl)pentan-2-one
CID 116555932
5-(2-aminoethyl)-6-methyl-1-(3-methylphenyl)heptan-2-one
CID 116577951

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)hept-5-yn-2-one?
The IUPAC name of 1-(3-methylphenyl)hept-5-yn-2-one (CID 104803120) is 1-(3-methylphenyl)hept-5-yn-2-one.
What is the SMILES notation for 1-(3-methylphenyl)hept-5-yn-2-one?
The canonical SMILES for 1-(3-methylphenyl)hept-5-yn-2-one is CC#CCCC(=O)Cc1cccc(C)c1.
What is the InChIKey of 1-(3-methylphenyl)hept-5-yn-2-one?
The InChIKey is AICITGQPFWMUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O/c1-3-4-5-9-14(15)11-13-8-6-7-12(2)10-13/h6-8,10H,5,9,11H2,1-2H3.
What are the key properties of 1-(3-methylphenyl)hept-5-yn-2-one?
1-(3-methylphenyl)hept-5-yn-2-one has a molecular weight of 200.28 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)hept-5-yn-2-one is sourced from PubChem (CID 104803120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).