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

C14H16O — CID 105084145

IUPAC1-(2-methylphenyl)hept-5-yn-3-one
SMILESCC#CCC(=O)CCc1ccccc1C
InChIInChI=1S/C14H16O/c1-3-4-9-14(15)11-10-13-8-6-5-7-12(13)2/h5-8H,9-11H2,1-2H3
InChIKeyKTYQCEBFMSUPFX-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.91
Rot. Bonds4

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

1-(2-methylphenyl)hept-5-yn-3-one (PubChem CID 105084145) has the molecular formula C14H16O and a molecular weight of 200.28 g/mol. Its IUPAC name is 1-(2-methylphenyl)hept-5-yn-3-one.

Molecular Properties

Compound Name1-(2-methylphenyl)hept-5-yn-3-one
PubChem CID105084145
Molecular FormulaC14H16O
Molecular Weight200.28 g/mol
Exact Mass200.12
IUPAC Name1-(2-methylphenyl)hept-5-yn-3-one
SMILESCC#CCC(=O)CCc1ccccc1C
InChIInChI=1S/C14H16O/c1-3-4-9-14(15)11-10-13-8-6-5-7-12(13)2/h5-8H,9-11H2,1-2H3
InChIKeyKTYQCEBFMSUPFX-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

1,5-bis(2-methylphenyl)pentan-3-one
CID 15191871
1-(2-methylphenyl)hept-6-yn-3-one
CID 105100824
6-methyl-1-(2-methylphenyl)hept-6-en-3-one
CID 105129887
2-methyl-5-(2-methylphenyl)-3-oxopentanenitrile
CID 62366054
ethyl 6-(2-methylphenyl)-4-oxohexanoate
CID 63900705
4-(2-methylphenyl)-1-(3-methylphenyl)butan-2-one
CID 55067851
1-cyclobutyl-4-(2-methylphenyl)butan-2-one
CID 105102936
1-(3,5-difluorophenyl)-4-(2-methylphenyl)butan-2-one
CID 105412208
5-methyl-1-(2-methylphenyl)octan-3-one
CID 105091409
4-(2-methylphenyl)butanamide
CID 22103596
1-cyclopropyl-3-(2-methylphenyl)propan-1-one
CID 24725657
1-(2-hydroxyphenyl)-3-(2-methylphenyl)propan-1-one
CID 90102883

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)hept-5-yn-3-one?
The IUPAC name of 1-(2-methylphenyl)hept-5-yn-3-one (CID 105084145) is 1-(2-methylphenyl)hept-5-yn-3-one.
What is the SMILES notation for 1-(2-methylphenyl)hept-5-yn-3-one?
The canonical SMILES for 1-(2-methylphenyl)hept-5-yn-3-one is CC#CCC(=O)CCc1ccccc1C.
What is the InChIKey of 1-(2-methylphenyl)hept-5-yn-3-one?
The InChIKey is KTYQCEBFMSUPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O/c1-3-4-9-14(15)11-10-13-8-6-5-7-12(13)2/h5-8H,9-11H2,1-2H3.
What are the key properties of 1-(2-methylphenyl)hept-5-yn-3-one?
1-(2-methylphenyl)hept-5-yn-3-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-(2-methylphenyl)hept-5-yn-3-one is sourced from PubChem (CID 105084145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).