1-(3-methylpyren-1-yl)propan-1-one

C20H16O — CID 157152546

IUPAC1-(3-methylpyren-1-yl)propan-1-one
SMILESCCC(=O)c1cc(C)c2ccc3cccc4ccc1c2c34
InChIInChI=1S/C20H16O/c1-3-18(21)17-11-12(2)15-9-7-13-5-4-6-14-8-10-16(17)20(15)19(13)14/h4-11H,3H2,1-2H3
InChIKeyBSUCCPCTGXDEGO-UHFFFAOYSA-N
MW272.35 g/mol
LogP5.49
Rot. Bonds2

About 1-(3-methylpyren-1-yl)propan-1-one

1-(3-methylpyren-1-yl)propan-1-one (PubChem CID 157152546) has the molecular formula C20H16O and a molecular weight of 272.35 g/mol. Its IUPAC name is 1-(3-methylpyren-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(3-methylpyren-1-yl)propan-1-one
PubChem CID157152546
Molecular FormulaC20H16O
Molecular Weight272.35 g/mol
Exact Mass272.12
IUPAC Name1-(3-methylpyren-1-yl)propan-1-one
SMILESCCC(=O)c1cc(C)c2ccc3cccc4ccc1c2c34
InChIInChI=1S/C20H16O/c1-3-18(21)17-11-12(2)15-9-7-13-5-4-6-14-8-10-16(17)20(15)19(13)14/h4-11H,3H2,1-2H3
InChIKeyBSUCCPCTGXDEGO-UHFFFAOYSA-N
XLogP5.49
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 ≤ 55.49
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

10-methylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
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triethyl pyrene-1,2,3-tricarboxylate
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ethyl (2-oxo-2-pyren-1-ylethyl) carbonate
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4,10-dimethylpyrene
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methylphosphane;methyl pyrene-1-carboxylate
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1-(4-chloropyren-1-yl)butan-2-one
CID 175129214
ethyl 2-pyren-1-ylbenzoate
CID 58219965
pyrene-1-carbonyl bromide
CID 175286492
1,3,4-trimethylphenanthrene
CID 53421592
4-(pyrene-1-carbonyloxy)butyl pyrene-1-carboxylate
CID 101008536
2-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylpropan-1-one
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3-methyl-1,6-dinaphthalen-1-ylpyrene
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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylpyren-1-yl)propan-1-one?
The IUPAC name of 1-(3-methylpyren-1-yl)propan-1-one (CID 157152546) is 1-(3-methylpyren-1-yl)propan-1-one.
What is the SMILES notation for 1-(3-methylpyren-1-yl)propan-1-one?
The canonical SMILES for 1-(3-methylpyren-1-yl)propan-1-one is CCC(=O)c1cc(C)c2ccc3cccc4ccc1c2c34.
What is the InChIKey of 1-(3-methylpyren-1-yl)propan-1-one?
The InChIKey is BSUCCPCTGXDEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O/c1-3-18(21)17-11-12(2)15-9-7-13-5-4-6-14-8-10-16(17)20(15)19(13)14/h4-11H,3H2,1-2H3.
What are the key properties of 1-(3-methylpyren-1-yl)propan-1-one?
1-(3-methylpyren-1-yl)propan-1-one has a molecular weight of 272.35 g/mol, XLogP of 5.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylpyren-1-yl)propan-1-one is sourced from PubChem (CID 157152546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).