3-pyren-1-ylbutan-2-one

C20H16O — CID 129287617

IUPAC3-pyren-1-ylbutan-2-one
SMILESCC(=O)C(C)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C20H16O/c1-12(13(2)21)17-10-8-16-7-6-14-4-3-5-15-9-11-18(17)20(16)19(14)15/h3-12H,1-2H3
InChIKeyJHULLQWGGXEANJ-UHFFFAOYSA-N
MW272.35 g/mol
LogP5.28
Rot. Bonds2

About 3-pyren-1-ylbutan-2-one

3-pyren-1-ylbutan-2-one (PubChem CID 129287617) has the molecular formula C20H16O and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-pyren-1-ylbutan-2-one.

Molecular Properties

Compound Name3-pyren-1-ylbutan-2-one
PubChem CID129287617
Molecular FormulaC20H16O
Molecular Weight272.35 g/mol
Exact Mass272.12
IUPAC Name3-pyren-1-ylbutan-2-one
SMILESCC(=O)C(C)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C20H16O/c1-12(13(2)21)17-10-8-16-7-6-14-4-3-5-15-9-11-18(17)20(16)19(14)15/h3-12H,1-2H3
InChIKeyJHULLQWGGXEANJ-UHFFFAOYSA-N
XLogP5.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.35
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-[2,6-dimethyl-3,5-di(propan-2-yl)heptan-4-yl]pyrene
CID 102523746
methyl(1-pyren-1-ylethyl)phosphane
CID 144875386
(2-methoxy-2-oxo-1-pyren-1-ylethyl)phosphonic acid
CID 151335368
2-bromo-1-pyren-1-ylpropan-1-one
CID 87512368
(1S,2R)-1-amino-5-methyl-1-pyren-1-ylhexan-2-ol
CID 171272008
benzene;bis(propan-2-ol);bis(pyren-1-ol)
CID 158038310
1-pyren-1-ylpropan-1-amine
CID 57432894
(1R)-4-methyl-1-pyren-1-ylpentan-1-amine;hydrochloride
CID 171216860
[fluoro(pyren-1-yl)methyl] hydrogen sulfite
CID 174847179
(1S,2R)-1-amino-1-pyren-1-ylbutan-2-ol;hydrochloride
CID 171271987
(1R,2S)-1-amino-3,3-dimethyl-1-pyren-1-ylbutan-2-ol
CID 171266336
1-pyren-1-ylpropan-1-amine;hydrochloride
CID 57432893

Frequently Asked Questions

What is the IUPAC name of 3-pyren-1-ylbutan-2-one?
The IUPAC name of 3-pyren-1-ylbutan-2-one (CID 129287617) is 3-pyren-1-ylbutan-2-one.
What is the SMILES notation for 3-pyren-1-ylbutan-2-one?
The canonical SMILES for 3-pyren-1-ylbutan-2-one is CC(=O)C(C)c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 3-pyren-1-ylbutan-2-one?
The InChIKey is JHULLQWGGXEANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O/c1-12(13(2)21)17-10-8-16-7-6-14-4-3-5-15-9-11-18(17)20(16)19(14)15/h3-12H,1-2H3.
What are the key properties of 3-pyren-1-ylbutan-2-one?
3-pyren-1-ylbutan-2-one has a molecular weight of 272.35 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyren-1-ylbutan-2-one is sourced from PubChem (CID 129287617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).