5-naphthalen-1-ylhex-1-yn-3-one;1,3-xylene

C24H24O — CID 159655947

IUPAC5-naphthalen-1-ylhex-1-yn-3-one;1,3-xylene
SMILESC#CC(=O)CC(C)c1cccc2ccccc12.Cc1cccc(C)c1
InChIInChI=1S/C16H14O.C8H10/c1-3-14(17)11-12(2)15-10-6-8-13-7-4-5-9-16(13)15;1-7-4-3-5-8(2)6-7/h1,4-10,12H,11H2,2H3;3-6H,1-2H3
InChIKeyMSEGNHXRZXNCPI-UHFFFAOYSA-N
MW328.46 g/mol
LogP5.84
Rot. Bonds3

About 5-naphthalen-1-ylhex-1-yn-3-one;1,3-xylene

5-naphthalen-1-ylhex-1-yn-3-one;1,3-xylene (PubChem CID 159655947) has the molecular formula C24H24O and a molecular weight of 328.46 g/mol. Its IUPAC name is 5-naphthalen-1-ylhex-1-yn-3-one;1,3-xylene.

Molecular Properties

Compound Name5-naphthalen-1-ylhex-1-yn-3-one;1,3-xylene
PubChem CID159655947
Molecular FormulaC24H24O
Molecular Weight328.46 g/mol
Exact Mass328.18
IUPAC Name5-naphthalen-1-ylhex-1-yn-3-one;1,3-xylene
SMILESC#CC(=O)CC(C)c1cccc2ccccc12.Cc1cccc(C)c1
InChIInChI=1S/C16H14O.C8H10/c1-3-14(17)11-12(2)15-10-6-8-13-7-4-5-9-16(13)15;1-7-4-3-5-8(2)6-7/h1,4-10,12H,11H2,2H3;3-6H,1-2H3
InChIKeyMSEGNHXRZXNCPI-UHFFFAOYSA-N
XLogP5.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.46
LogP ≤ 55.84
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

1-ethynyl-3-methylbenzene;1-[(1R)-1-isocyanatoethyl]naphthalene;(5S)-1-(3-methylphenyl)-5-naphthalen-1-ylhex-1-yn-3-one
CID 157168700
3-naphthalen-1-ylbutanoic acid
CID 43211329
(3R)-3-naphthalen-1-yl-1-(3,4,5-trihydroxyphenyl)butan-1-one
CID 159548668
benzyl (3R)-3-naphthalen-1-ylbutanoate
CID 170621952
2-(6-methylnaphthalen-1-yl)propan-1-ol
CID 105452929
N-(3-methylphenyl)-2-[[(1S)-1-naphthalen-1-ylethyl]amino]acetamide
CID 9396912
1-[(E)-6-(3-methylphenyl)hex-5-en-2-yl]naphthalene;bis(yttrium)
CID 58516500
(E)-3-(3-methylphenyl)-N-[(1R)-1-naphthalen-1-ylethyl]prop-2-enamide
CID 58516502
N,N'-bis[(1S)-2-hydroxy-3-(3-methylphenyl)-2-[(3-methylphenyl)methyl]-1-naphthalen-1-ylpropyl]propanediamide
CID 66807861
(3R)-3-naphthalen-1-yl-1-(4-nitrophenyl)butan-1-one
CID 101338138
3-methyl-N-[1-(1-naphthalen-1-ylethylamino)-1-oxopropan-2-yl]benzamide
CID 112765749
ethane;2-naphthalen-1-ylpropanoic acid
CID 144663129

Frequently Asked Questions

What is the IUPAC name of 5-naphthalen-1-ylhex-1-yn-3-one;1,3-xylene?
The IUPAC name of 5-naphthalen-1-ylhex-1-yn-3-one;1,3-xylene (CID 159655947) is 5-naphthalen-1-ylhex-1-yn-3-one;1,3-xylene.
What is the SMILES notation for 5-naphthalen-1-ylhex-1-yn-3-one;1,3-xylene?
The canonical SMILES for 5-naphthalen-1-ylhex-1-yn-3-one;1,3-xylene is C#CC(=O)CC(C)c1cccc2ccccc12.Cc1cccc(C)c1.
What is the InChIKey of 5-naphthalen-1-ylhex-1-yn-3-one;1,3-xylene?
The InChIKey is MSEGNHXRZXNCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O.C8H10/c1-3-14(17)11-12(2)15-10-6-8-13-7-4-5-9-16(13)15;1-7-4-3-5-8(2)6-7/h1,4-10,12H,11H2,2H3;3-6H,1-2H3.
What are the key properties of 5-naphthalen-1-ylhex-1-yn-3-one;1,3-xylene?
5-naphthalen-1-ylhex-1-yn-3-one;1,3-xylene has a molecular weight of 328.46 g/mol, XLogP of 5.84, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-naphthalen-1-ylhex-1-yn-3-one;1,3-xylene is sourced from PubChem (CID 159655947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).