5-methyl-1-(4-propylphenyl)hex-1-yn-3-one

C16H20O — CID 138963364

IUPAC5-methyl-1-(4-propylphenyl)hex-1-yn-3-one
SMILESCCCc1ccc(C#CC(=O)CC(C)C)cc1
InChIInChI=1S/C16H20O/c1-4-5-14-6-8-15(9-7-14)10-11-16(17)12-13(2)3/h6-9,13H,4-5,12H2,1-3H3
InChIKeyYRIMKYGPTJIXTJ-UHFFFAOYSA-N
MW228.34 g/mol
LogP3.61
Rot. Bonds4

About 5-methyl-1-(4-propylphenyl)hex-1-yn-3-one

5-methyl-1-(4-propylphenyl)hex-1-yn-3-one (PubChem CID 138963364) has the molecular formula C16H20O and a molecular weight of 228.34 g/mol. Its IUPAC name is 5-methyl-1-(4-propylphenyl)hex-1-yn-3-one.

Molecular Properties

Compound Name5-methyl-1-(4-propylphenyl)hex-1-yn-3-one
PubChem CID138963364
Molecular FormulaC16H20O
Molecular Weight228.34 g/mol
Exact Mass228.15
IUPAC Name5-methyl-1-(4-propylphenyl)hex-1-yn-3-one
SMILESCCCc1ccc(C#CC(=O)CC(C)C)cc1
InChIInChI=1S/C16H20O/c1-4-5-14-6-8-15(9-7-14)10-11-16(17)12-13(2)3/h6-9,13H,4-5,12H2,1-3H3
InChIKeyYRIMKYGPTJIXTJ-UHFFFAOYSA-N
XLogP3.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 53.61
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(4-propylphenyl)penta-1,4-diyn-3-one
CID 164665534
1-(4-bromophenyl)-5-methylhex-1-yn-3-one
CID 138974868
1-propyl-4-[4-(4-propylphenyl)buta-1,3-diynyl]benzene
CID 14573547
1-[3,4-difluoro-6-(4-propylphenyl)hexa-1,5-diynyl]-4-propylbenzene
CID 67589454
1-(4-butylphenyl)-3-methylbutan-1-one
CID 43160107
2-(3-hydroxybutan-2-ylsulfanyl)-1-(4-propylphenyl)ethanone
CID 107771489
4-[4-[2-[4-(4-propylphenyl)phenyl]ethynyl]phenyl]pent-1-en-3-one
CID 89276893
1-methyl-4-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethynyl]benzene
CID 139767054
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
1-[3,4-difluoro-6-(4-pentylphenyl)hex-3-en-1,5-diynyl]-4-propylbenzene
CID 54128812
1-(4-phenylbuta-1,3-diynyl)-4-propylbenzene
CID 102100558
2-methyl-1-(4-propylphenyl)propan-1-one
CID 14770313

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(4-propylphenyl)hex-1-yn-3-one?
The IUPAC name of 5-methyl-1-(4-propylphenyl)hex-1-yn-3-one (CID 138963364) is 5-methyl-1-(4-propylphenyl)hex-1-yn-3-one.
What is the SMILES notation for 5-methyl-1-(4-propylphenyl)hex-1-yn-3-one?
The canonical SMILES for 5-methyl-1-(4-propylphenyl)hex-1-yn-3-one is CCCc1ccc(C#CC(=O)CC(C)C)cc1.
What is the InChIKey of 5-methyl-1-(4-propylphenyl)hex-1-yn-3-one?
The InChIKey is YRIMKYGPTJIXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O/c1-4-5-14-6-8-15(9-7-14)10-11-16(17)12-13(2)3/h6-9,13H,4-5,12H2,1-3H3.
What are the key properties of 5-methyl-1-(4-propylphenyl)hex-1-yn-3-one?
5-methyl-1-(4-propylphenyl)hex-1-yn-3-one has a molecular weight of 228.34 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(4-propylphenyl)hex-1-yn-3-one is sourced from PubChem (CID 138963364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).